FMO DATABASE

FMODB ID: MVYZZ

Calculation Name: 5GW0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GW0

Chain ID: A

ChEMBL ID:

UniProt ID: P57768

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1715644.101884
FMO2-HF: Nuclear repulsion	1643808.306015
FMO2-HF: Total energy	-71835.795869
FMO2-MP2: Total energy	-72045.536514

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:106:ARG)

Summations of interaction energy for fragment #1(A:106:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-51.325	-53.386	9.926	-4.055	-3.808	0.002

Interaction energy analysis for fragmet #1(A:106:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.961 / q_NPA : 0.987

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	108	SER	0	0.011	0.007	3.899	2.315	3.585	-0.010	-0.553	-0.707	0.001
4	A	109	THR	0	-0.028	-0.031	6.636	0.933	0.933	0.000	0.000	0.000	0.000
5	A	110	PRO	0	0.008	0.019	7.459	1.680	1.680	0.000	0.000	0.000	0.000
6	A	111	THR	0	-0.060	-0.033	10.656	0.955	0.955	0.000	0.000	0.000	0.000
7	A	112	ILE	0	-0.047	-0.026	14.232	0.226	0.226	0.000	0.000	0.000	0.000
8	A	113	LEU	0	0.014	0.002	17.643	0.456	0.456	0.000	0.000	0.000	0.000
9	A	114	GLY	0	-0.001	-0.001	20.271	0.571	0.571	0.000	0.000	0.000	0.000
10	A	115	TYR	0	0.029	0.014	22.249	-0.313	-0.313	0.000	0.000	0.000	0.000
11	A	116	GLU	-1	-0.861	-0.922	24.771	-10.265	-10.265	0.000	0.000	0.000	0.000
12	A	117	VAL	0	-0.043	-0.020	27.327	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	118	MET	0	0.038	0.038	27.604	0.359	0.359	0.000	0.000	0.000	0.000
14	A	119	GLU	-1	-0.880	-0.950	30.941	-7.577	-7.577	0.000	0.000	0.000	0.000
15	A	120	GLU	-1	-0.843	-0.900	31.026	-9.052	-9.052	0.000	0.000	0.000	0.000
16	A	121	ARG	1	0.856	0.895	35.081	7.386	7.386	0.000	0.000	0.000	0.000
17	A	122	ALA	0	0.027	0.036	35.412	0.159	0.159	0.000	0.000	0.000	0.000
18	A	123	LYS	1	0.937	0.969	33.433	7.745	7.745	0.000	0.000	0.000	0.000
19	A	124	PHE	0	0.007	0.011	26.316	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	125	THR	0	0.005	0.002	25.717	0.090	0.090	0.000	0.000	0.000	0.000
21	A	126	VAL	0	-0.027	-0.007	22.895	-0.206	-0.206	0.000	0.000	0.000	0.000
22	A	127	TYR	0	-0.027	-0.025	19.998	0.297	0.297	0.000	0.000	0.000	0.000
23	A	128	LYS	1	0.857	0.909	19.591	10.910	10.910	0.000	0.000	0.000	0.000
24	A	129	ILE	0	-0.012	-0.002	13.220	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	130	LEU	0	0.007	0.016	14.126	-0.152	-0.152	0.000	0.000	0.000	0.000
26	A	131	VAL	0	-0.007	-0.011	8.905	-1.060	-1.060	0.000	0.000	0.000	0.000
27	A	132	LYS	1	0.978	0.986	9.419	21.792	21.792	0.000	0.000	0.000	0.000
28	A	133	LYS	1	0.897	0.947	6.550	24.500	24.500	0.000	0.000	0.000	0.000
29	A	134	THR	0	-0.018	-0.020	7.096	-4.928	-4.928	0.000	0.000	0.000	0.000
30	A	135	PRO	0	-0.080	-0.053	8.966	1.282	1.282	0.000	0.000	0.000	0.000
31	A	136	GLU	-1	-0.907	-0.936	11.986	-18.434	-18.434	0.000	0.000	0.000	0.000
32	A	137	GLU	-1	-0.868	-0.934	12.542	-19.051	-19.051	0.000	0.000	0.000	0.000
33	A	138	SER	0	-0.118	-0.053	12.186	-2.002	-2.002	0.000	0.000	0.000	0.000
34	A	139	TRP	0	0.039	0.034	8.872	0.596	0.596	0.000	0.000	0.000	0.000
35	A	140	VAL	0	-0.021	-0.029	14.604	-0.510	-0.510	0.000	0.000	0.000	0.000
36	A	141	VAL	0	0.032	0.028	14.233	0.339	0.339	0.000	0.000	0.000	0.000
37	A	142	PHE	0	-0.016	-0.008	17.025	0.034	0.034	0.000	0.000	0.000	0.000
38	A	143	ARG	1	0.751	0.851	14.850	15.530	15.530	0.000	0.000	0.000	0.000
39	A	144	ARG	1	0.945	0.973	19.644	10.473	10.473	0.000	0.000	0.000	0.000
40	A	145	TYR	0	-0.022	-0.037	21.131	-0.274	-0.274	0.000	0.000	0.000	0.000
41	A	146	THR	0	0.022	0.000	21.771	-0.276	-0.276	0.000	0.000	0.000	0.000
42	A	147	ASP	-1	-0.733	-0.844	18.289	-12.799	-12.799	0.000	0.000	0.000	0.000
43	A	148	PHE	0	0.034	0.009	15.912	-0.536	-0.536	0.000	0.000	0.000	0.000
44	A	149	SER	0	-0.071	-0.042	18.094	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	150	ARG	1	0.859	0.912	19.708	11.920	11.920	0.000	0.000	0.000	0.000
46	A	151	LEU	0	0.027	0.031	11.953	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	152	ASN	0	0.018	-0.015	16.131	-0.649	-0.649	0.000	0.000	0.000	0.000
48	A	153	ASP	-1	-0.877	-0.923	17.442	-11.696	-11.696	0.000	0.000	0.000	0.000
49	A	154	LYS	1	0.849	0.908	16.709	13.699	13.699	0.000	0.000	0.000	0.000
50	A	155	LEU	0	0.002	-0.006	11.958	-0.196	-0.196	0.000	0.000	0.000	0.000
51	A	156	LYS	1	0.832	0.905	16.036	12.190	12.190	0.000	0.000	0.000	0.000
52	A	157	GLU	-1	-0.852	-0.891	19.442	-12.641	-12.641	0.000	0.000	0.000	0.000
53	A	158	MET	0	-0.025	-0.016	14.098	0.106	0.106	0.000	0.000	0.000	0.000
54	A	159	PHE	0	-0.006	-0.009	11.479	-0.656	-0.656	0.000	0.000	0.000	0.000
55	A	160	PRO	0	0.031	0.023	16.866	0.074	0.074	0.000	0.000	0.000	0.000
56	A	161	GLY	0	-0.051	-0.016	19.079	0.538	0.538	0.000	0.000	0.000	0.000
57	A	162	PHE	0	-0.014	-0.017	13.055	-0.404	-0.404	0.000	0.000	0.000	0.000
58	A	163	ARG	1	0.949	0.968	17.271	12.072	12.072	0.000	0.000	0.000	0.000
59	A	164	LEU	0	0.031	0.039	12.282	0.108	0.108	0.000	0.000	0.000	0.000
60	A	165	ALA	0	-0.014	0.000	16.860	0.668	0.668	0.000	0.000	0.000	0.000
61	A	166	LEU	0	0.016	0.001	18.022	-0.479	-0.479	0.000	0.000	0.000	0.000
62	A	167	PRO	0	0.011	0.023	20.611	0.467	0.467	0.000	0.000	0.000	0.000
63	A	168	PRO	0	0.022	0.033	23.804	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	169	LYS	1	0.927	0.963	24.759	10.658	10.658	0.000	0.000	0.000	0.000
65	A	170	ARG	1	0.825	0.915	28.848	9.002	9.002	0.000	0.000	0.000	0.000
66	A	171	TRP	0	0.029	0.017	30.918	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	172	PHE	0	0.012	0.010	34.934	0.137	0.137	0.000	0.000	0.000	0.000
68	A	173	LYS	1	0.966	0.982	35.915	7.708	7.708	0.000	0.000	0.000	0.000
69	A	174	ASP	-1	-0.786	-0.906	35.438	-8.326	-8.326	0.000	0.000	0.000	0.000
70	A	175	ASN	0	-0.011	-0.025	30.650	-0.390	-0.390	0.000	0.000	0.000	0.000
71	A	176	TYR	0	-0.046	-0.046	30.952	-0.223	-0.223	0.000	0.000	0.000	0.000
72	A	177	ASN	0	-0.023	-0.009	32.876	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	178	ALA	0	0.057	0.026	31.513	-0.228	-0.228	0.000	0.000	0.000	0.000
74	A	179	ASP	-1	-0.816	-0.904	30.222	-8.758	-8.758	0.000	0.000	0.000	0.000
75	A	180	PHE	0	-0.058	-0.030	28.569	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	181	LEU	0	-0.033	-0.007	27.429	-0.374	-0.374	0.000	0.000	0.000	0.000
77	A	182	GLU	-1	-0.897	-0.948	25.635	-10.845	-10.845	0.000	0.000	0.000	0.000
78	A	183	ASP	-1	-0.931	-0.959	24.587	-10.900	-10.900	0.000	0.000	0.000	0.000
79	A	184	ARG	1	0.843	0.921	23.386	10.190	10.190	0.000	0.000	0.000	0.000
80	A	185	GLN	0	0.068	0.023	20.793	-0.175	-0.175	0.000	0.000	0.000	0.000
81	A	186	LEU	0	0.015	0.003	19.893	-0.805	-0.805	0.000	0.000	0.000	0.000
82	A	187	GLY	0	0.010	0.004	19.283	-0.641	-0.641	0.000	0.000	0.000	0.000
83	A	188	LEU	0	-0.052	-0.030	18.071	-0.447	-0.447	0.000	0.000	0.000	0.000
84	A	189	GLN	0	0.075	0.053	14.973	-1.249	-1.249	0.000	0.000	0.000	0.000
85	A	190	ALA	0	0.019	0.014	14.397	-1.073	-1.073	0.000	0.000	0.000	0.000
86	A	191	PHE	0	-0.015	-0.004	14.381	-0.841	-0.841	0.000	0.000	0.000	0.000
87	A	192	LEU	0	0.013	0.001	11.654	-0.851	-0.851	0.000	0.000	0.000	0.000
88	A	193	GLN	0	0.009	0.006	9.926	-1.341	-1.341	0.000	0.000	0.000	0.000
89	A	194	ASN	0	-0.082	-0.065	9.655	-1.565	-1.565	0.000	0.000	0.000	0.000
90	A	195	LEU	0	-0.048	-0.017	9.243	-0.644	-0.644	0.000	0.000	0.000	0.000
91	A	196	VAL	0	0.007	-0.006	4.823	-1.288	-1.288	0.000	0.000	0.000	0.000
92	A	197	ALA	0	-0.034	0.003	5.209	-2.952	-2.952	0.000	0.000	0.000	0.000
93	A	198	HIS	0	-0.018	-0.003	7.897	-1.389	-1.389	0.000	0.000	0.000	0.000
94	A	199	LYS	1	0.973	0.971	5.046	29.275	29.275	0.000	0.000	0.000	0.000
95	A	200	ASP	-1	-0.883	-0.939	5.549	-26.738	-26.738	0.000	0.000	0.000	0.000
96	A	201	ILE	0	-0.007	-0.005	8.081	0.118	0.118	0.000	0.000	0.000	0.000
97	A	202	ALA	0	-0.010	0.005	3.542	-0.044	0.149	0.007	-0.059	-0.141	0.000
98	A	203	ASN	0	-0.070	-0.063	2.009	-12.191	-15.841	9.932	-3.428	-2.854	0.001
99	A	204	CYS	0	-0.008	0.019	5.023	1.483	1.476	-0.001	-0.003	0.012	0.000
100	A	205	LEU	0	0.032	0.022	8.746	-0.481	-0.481	0.000	0.000	0.000	0.000
101	A	206	ALA	0	0.075	0.036	10.761	-0.178	-0.178	0.000	0.000	0.000	0.000
102	A	207	VAL	0	-0.021	-0.014	7.221	0.873	0.873	0.000	0.000	0.000	0.000
103	A	208	ARG	1	0.747	0.835	4.215	32.028	32.094	-0.001	-0.004	-0.060	0.000
104	A	209	GLU	-1	-0.880	-0.943	8.438	-16.684	-16.684	0.000	0.000	0.000	0.000
105	A	210	PHE	0	0.002	-0.009	11.893	0.510	0.510	0.000	0.000	0.000	0.000
106	A	211	LEU	0	-0.028	-0.023	7.309	0.671	0.671	0.000	0.000	0.000	0.000
107	A	212	CYS	0	0.015	0.017	10.806	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	213	LEU	0	-0.020	-0.009	4.287	-1.002	-0.935	-0.001	-0.008	-0.058	0.000
109	A	214	ASP	-1	-0.844	-0.872	8.306	-29.495	-29.495	0.000	0.000	0.000	0.000
110	A	215	ASP	-1	-0.885	-0.953	10.307	-18.507	-18.507	0.000	0.000	0.000	0.000
111	A	216	PRO	0	-0.032	-0.003	12.021	0.738	0.738	0.000	0.000	0.000	0.000
112	A	217	PRO	0	0.013	0.000	14.026	0.570	0.570	0.000	0.000	0.000	0.000
113	A	218	GLY	0	0.046	0.032	16.735	0.489	0.489	0.000	0.000	0.000	0.000
114	A	219	PRO	0	-0.043	-0.039	18.440	0.313	0.313	0.000	0.000	0.000	0.000
115	A	220	PHE	0	-0.022	-0.015	21.799	0.191	0.191	0.000	0.000	0.000	0.000
116	A	221	ASP	-1	-0.830	-0.913	21.446	-12.042	-12.042	0.000	0.000	0.000	0.000
117	A	222	SER	0	-0.019	-0.008	19.327	0.211	0.211	0.000	0.000	0.000	0.000
118	A	223	LEU	0	-0.020	-0.018	20.662	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	224	GLU	-1	-0.796	-0.849	23.791	-10.224	-10.224	0.000	0.000	0.000	0.000
120	A	225	GLU	-1	-0.765	-0.858	17.227	-14.849	-14.849	0.000	0.000	0.000	0.000
121	A	226	SER	0	0.017	-0.016	20.031	0.067	0.067	0.000	0.000	0.000	0.000
122	A	227	ARG	1	0.725	0.823	21.460	10.362	10.362	0.000	0.000	0.000	0.000
123	A	228	ALA	0	-0.003	0.012	22.411	0.394	0.394	0.000	0.000	0.000	0.000
124	A	229	PHE	0	-0.018	0.006	15.951	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	230	CYS	0	-0.105	-0.066	20.817	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	231	GLU	-1	-0.789	-0.854	22.413	-10.472	-10.472	0.000	0.000	0.000	0.000
127	A	232	THR	0	-0.043	-0.054	24.918	0.125	0.125	0.000	0.000	0.000	0.000
128	A	233	LEU	0	-0.017	-0.019	28.404	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	234	GLU	-1	-0.853	-0.935	30.357	-8.569	-8.569	0.000	0.000	0.000	0.000
130	A	235	GLU	-1	-0.810	-0.873	27.954	-9.894	-9.894	0.000	0.000	0.000	0.000
131	A	236	THR	0	-0.070	-0.063	26.888	0.023	0.023	0.000	0.000	0.000	0.000
132	A	237	ASN	0	-0.072	-0.032	29.133	0.165	0.165	0.000	0.000	0.000	0.000
133	A	238	TYR	0	0.037	0.017	31.226	0.211	0.211	0.000	0.000	0.000	0.000
134	A	239	ARG	1	0.793	0.881	25.792	10.368	10.368	0.000	0.000	0.000	0.000
135	A	240	LEU	0	0.016	0.010	29.670	0.080	0.080	0.000	0.000	0.000	0.000
136	A	241	GLN	0	0.000	0.002	32.081	0.146	0.146	0.000	0.000	0.000	0.000
137	A	242	LYS	1	0.823	0.912	32.341	8.266	8.266	0.000	0.000	0.000	0.000
138	A	243	GLU	-1	-0.803	-0.905	28.806	-9.619	-9.619	0.000	0.000	0.000	0.000
139	A	244	LEU	0	-0.007	0.003	32.900	0.120	0.120	0.000	0.000	0.000	0.000
140	A	245	LEU	0	0.010	0.000	36.240	0.158	0.158	0.000	0.000	0.000	0.000
141	A	246	GLU	-1	-0.792	-0.877	33.680	-7.866	-7.866	0.000	0.000	0.000	0.000
142	A	247	LYS	1	0.840	0.902	32.232	8.799	8.799	0.000	0.000	0.000	0.000
143	A	248	GLN	0	0.001	0.005	36.950	0.075	0.075	0.000	0.000	0.000	0.000
144	A	249	LYS	1	0.831	0.898	37.355	7.905	7.905	0.000	0.000	0.000	0.000
145	A	250	GLU	-1	-0.812	-0.887	34.533	-8.307	-8.307	0.000	0.000	0.000	0.000
146	A	251	MET	0	0.045	0.039	39.480	0.227	0.227	0.000	0.000	0.000	0.000
147	A	252	GLU	-1	-0.946	-0.967	41.938	-6.221	-6.221	0.000	0.000	0.000	0.000
148	A	253	SER	0	0.048	0.032	42.048	0.069	0.069	0.000	0.000	0.000	0.000
149	A	254	LEU	0	0.008	-0.007	39.475	0.114	0.114	0.000	0.000	0.000	0.000
150	A	255	LYS	1	0.824	0.889	43.931	6.584	6.584	0.000	0.000	0.000	0.000
151	A	256	LYS	1	0.893	0.957	47.216	6.166	6.166	0.000	0.000	0.000	0.000
152	A	257	LEU	0	0.029	0.014	44.157	0.110	0.110	0.000	0.000	0.000	0.000
153	A	258	LEU	0	-0.023	-0.013	47.555	0.064	0.064	0.000	0.000	0.000	0.000
154	A	259	SER	0	0.017	0.004	49.123	0.130	0.130	0.000	0.000	0.000	0.000
155	A	260	GLU	-1	-0.895	-0.946	49.755	-6.000	-6.000	0.000	0.000	0.000	0.000
156	A	261	LYS	1	0.910	0.950	46.661	6.475	6.475	0.000	0.000	0.000	0.000
157	A	262	GLN	0	-0.054	-0.028	52.306	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	263	LEU	0	0.069	0.042	54.930	0.083	0.083	0.000	0.000	0.000	0.000
159	A	264	HIS	0	-0.015	-0.001	54.857	0.099	0.099	0.000	0.000	0.000	0.000
160	A	265	ILE	0	0.003	-0.003	53.361	0.065	0.065	0.000	0.000	0.000	0.000
161	A	266	ASP	-1	-0.809	-0.896	57.534	-5.150	-5.150	0.000	0.000	0.000	0.000
162	A	267	THR	0	-0.064	-0.043	60.141	0.131	0.131	0.000	0.000	0.000	0.000
163	A	268	LEU	0	-0.036	-0.022	56.991	0.079	0.079	0.000	0.000	0.000	0.000
164	A	269	GLU	-1	-0.843	-0.904	60.949	-4.877	-4.877	0.000	0.000	0.000	0.000
165	A	270	ASN	0	-0.027	-0.002	63.151	0.124	0.124	0.000	0.000	0.000	0.000
166	A	271	ARG	1	0.851	0.928	64.501	4.647	4.647	0.000	0.000	0.000	0.000
167	A	272	ILE	0	0.012	0.002	61.774	0.064	0.064	0.000	0.000	0.000	0.000
168	A	273	ARG	1	0.860	0.904	64.321	4.831	4.831	0.000	0.000	0.000	0.000
169	A	274	THR	0	-0.047	-0.018	68.888	0.072	0.072	0.000	0.000	0.000	0.000
170	A	275	LEU	0	0.015	-0.005	66.925	0.049	0.049	0.000	0.000	0.000	0.000
171	A	276	SER	0	-0.120	-0.057	69.850	0.050	0.050	0.000	0.000	0.000	0.000
172	A	277	LEU	0	-0.037	-0.016	71.635	0.052	0.052	0.000	0.000	0.000	0.000
173	A	278	GLU	-1	-0.889	-0.920	72.533	-4.274	-4.274	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:106:ARG)