FMO DATABASE

FMODB ID: YY5K2

Calculation Name: 4DQZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQZ

Chain ID: B

ChEMBL ID:

UniProt ID: A3DJ37

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1842691.64916
FMO2-HF: Nuclear repulsion	1774094.178886
FMO2-HF: Total energy	-68597.470274
FMO2-MP2: Total energy	-68796.228652

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-28.807	-17.16	18.14	-10.037	-19.75	-0.033

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.016

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	B	3	LEU	0	0.013	0.022	3.796	0.010	1.991	-0.024	-0.951	-1.005	0.001
4	B	4	THR	0	-0.036	-0.023	6.287	-0.411	-0.411	0.000	0.000	0.000	0.000
5	B	5	ILE	0	0.000	-0.007	9.909	0.168	0.168	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.016	-0.001	13.062	-0.119	-0.119	0.000	0.000	0.000	0.000
7	B	7	TYR	0	-0.013	-0.005	16.325	0.038	0.038	0.000	0.000	0.000	0.000
8	B	8	THR	0	0.029	-0.006	19.894	-0.023	-0.023	0.000	0.000	0.000	0.000
9	B	9	GLN	0	-0.006	0.011	23.108	-0.020	-0.020	0.000	0.000	0.000	0.000
10	B	10	PRO	0	0.046	0.009	26.069	0.011	0.011	0.000	0.000	0.000	0.000
11	B	11	PRO	0	-0.055	0.027	27.759	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.069	0.026	22.756	0.017	0.017	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.002	-0.018	22.371	0.018	0.018	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.813	-0.905	23.181	0.166	0.166	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.027	-0.011	16.158	0.030	0.030	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.021	0.003	19.257	0.041	0.041	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.023	-0.017	20.436	0.025	0.025	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.028	0.003	20.152	0.028	0.028	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.023	-0.013	14.451	0.061	0.061	0.000	0.000	0.000	0.000
20	B	20	HIS	0	-0.082	-0.032	17.335	0.011	0.011	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.883	0.952	15.169	-0.512	-0.512	0.000	0.000	0.000	0.000
22	B	22	ASN	0	0.020	0.011	18.483	-0.035	-0.035	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.088	0.034	18.960	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.041	-0.011	19.792	-0.036	-0.036	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.875	0.925	20.294	-0.098	-0.098	0.000	0.000	0.000	0.000
26	B	26	PRO	0	0.037	0.032	15.413	0.036	0.036	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.006	0.001	14.723	0.039	0.039	0.000	0.000	0.000	0.000
28	B	28	THR	0	0.020	0.011	11.798	-0.045	-0.045	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.063	-0.029	12.107	0.029	0.029	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.769	-0.863	11.875	0.197	0.197	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.044	-0.026	9.035	0.077	0.077	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.003	-0.007	12.763	-0.187	-0.187	0.000	0.000	0.000	0.000
33	B	33	HIS	0	0.006	-0.005	10.930	0.154	0.154	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.120	0.066	9.035	0.047	0.047	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.792	0.888	8.455	0.038	0.038	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.020	0.014	7.211	0.142	0.142	0.000	0.000	0.000	0.000
37	B	37	HIS	0	-0.022	-0.013	7.632	-0.060	-0.060	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.008	0.001	9.097	-0.016	-0.016	0.000	0.000	0.000	0.000
39	B	39	PHE	0	0.007	-0.010	10.299	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	40	TYR	0	0.035	-0.001	13.597	0.040	0.040	0.000	0.000	0.000	0.000
41	B	41	PRO	0	-0.045	-0.006	13.373	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.816	-0.891	16.379	-0.072	-0.072	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.006	-0.013	19.240	0.042	0.042	0.000	0.000	0.000	0.000
44	B	44	THR	0	0.037	0.025	21.794	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	SER	0	0.018	-0.008	24.650	0.013	0.013	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.866	-0.929	26.348	0.034	0.034	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.856	0.910	18.556	0.053	0.053	0.000	0.000	0.000	0.000
48	B	48	CYS	0	-0.097	-0.018	19.756	0.000	0.000	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.029	-0.008	13.974	0.024	0.024	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.031	0.001	11.725	-0.045	-0.045	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.002	-0.020	9.643	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.015	-0.016	6.330	0.090	0.090	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.004	-0.003	4.602	-0.215	-0.147	-0.001	-0.026	-0.041	0.000
54	B	54	LEU	0	-0.047	-0.029	2.358	-1.534	0.320	2.785	-1.438	-3.201	0.009
55	B	55	ASP	-1	-0.904	-0.951	2.904	-4.783	-3.130	0.167	-0.933	-0.887	-0.010
56	B	56	ILE	0	-0.038	-0.021	3.775	0.368	0.668	0.002	-0.045	-0.256	0.000
57	B	57	ASP	-1	-0.946	-0.963	7.112	-0.394	-0.394	0.000	0.000	0.000	0.000
58	B	87	SER	0	0.093	0.032	5.008	-0.156	-0.156	0.000	0.000	0.000	0.000
59	B	88	PHE	0	-0.002	-0.001	4.573	-0.126	0.052	-0.001	-0.009	-0.168	0.000
60	B	89	MET	0	0.093	0.043	2.005	-2.305	-3.327	6.773	-1.680	-4.071	0.015
61	B	90	SER	0	-0.005	0.007	4.948	-1.615	-1.457	0.002	-0.109	-0.052	0.001
62	B	91	VAL	0	-0.018	-0.012	7.850	-0.670	-0.670	0.000	0.000	0.000	0.000
63	B	92	ALA	0	0.031	0.023	6.413	-0.536	-0.536	0.000	0.000	0.000	0.000
64	B	93	ILE	0	0.013	-0.006	6.589	-0.577	-0.577	0.000	0.000	0.000	0.000
65	B	94	SER	0	-0.047	-0.027	9.466	-0.478	-0.478	0.000	0.000	0.000	0.000
66	B	95	ARG	1	0.845	0.926	11.735	-0.897	-0.897	0.000	0.000	0.000	0.000
67	B	96	VAL	0	-0.055	-0.023	10.686	-0.215	-0.215	0.000	0.000	0.000	0.000
68	B	97	PHE	0	0.017	-0.006	9.659	-0.188	-0.188	0.000	0.000	0.000	0.000
69	B	98	GLY	0	0.080	0.041	14.142	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	99	THR	0	-0.024	-0.024	16.625	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	100	ALA	0	0.061	0.055	16.466	-0.033	-0.033	0.000	0.000	0.000	0.000
72	B	101	MET	0	-0.026	-0.003	13.022	0.014	0.014	0.000	0.000	0.000	0.000
73	B	102	SER	0	-0.113	-0.067	17.469	-0.059	-0.059	0.000	0.000	0.000	0.000
74	B	103	GLY	0	0.033	0.010	20.735	-0.038	-0.038	0.000	0.000	0.000	0.000
75	B	104	LYS	1	0.863	0.943	22.294	-0.392	-0.392	0.000	0.000	0.000	0.000
76	B	105	CYS	0	0.017	0.006	22.922	0.017	0.017	0.000	0.000	0.000	0.000
77	B	106	LYS	1	0.922	0.974	25.017	-0.208	-0.208	0.000	0.000	0.000	0.000
78	B	107	GLU	-1	-0.902	-0.958	26.347	0.209	0.209	0.000	0.000	0.000	0.000
79	B	108	LYS	1	0.850	0.911	26.128	-0.167	-0.167	0.000	0.000	0.000	0.000
80	B	109	PRO	0	-0.005	0.010	27.142	0.019	0.019	0.000	0.000	0.000	0.000
81	B	110	GLU	-1	-0.830	-0.940	28.367	0.195	0.195	0.000	0.000	0.000	0.000
82	B	111	LEU	0	-0.013	-0.006	24.891	0.008	0.008	0.000	0.000	0.000	0.000
83	B	112	ALA	0	-0.010	0.000	23.376	0.023	0.023	0.000	0.000	0.000	0.000
84	B	113	ALA	0	-0.061	-0.016	23.994	0.029	0.029	0.000	0.000	0.000	0.000
85	B	114	ILE	0	-0.008	0.010	26.297	0.000	0.000	0.000	0.000	0.000	0.000
86	B	115	LYS	1	0.775	0.868	23.342	-0.204	-0.204	0.000	0.000	0.000	0.000
87	B	116	LEU	0	-0.006	-0.001	21.517	-0.029	-0.029	0.000	0.000	0.000	0.000
88	B	117	PRO	0	0.021	0.004	21.628	0.024	0.024	0.000	0.000	0.000	0.000
89	B	118	LEU	0	-0.060	-0.020	17.040	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	119	LYS	1	0.919	0.948	15.281	-0.114	-0.114	0.000	0.000	0.000	0.000
91	B	120	ALA	0	-0.013	-0.005	10.986	0.027	0.027	0.000	0.000	0.000	0.000
92	B	121	LYS	1	0.913	0.957	8.302	0.394	0.394	0.000	0.000	0.000	0.000
93	B	122	ILE	0	0.041	0.016	3.613	-0.164	0.360	0.147	-0.126	-0.545	0.001
94	B	123	MET	0	-0.024	-0.005	4.257	-0.508	-0.207	-0.001	-0.056	-0.243	0.000
95	B	124	MET	0	0.011	-0.004	2.413	-4.340	-2.333	2.866	-1.950	-2.924	-0.021
96	B	125	LEU	0	0.030	0.017	2.227	-6.997	-4.360	4.435	-2.685	-4.386	-0.027
97	B	126	PRO	0	-0.008	0.008	2.600	0.599	0.633	0.813	0.212	-1.059	-0.002
98	B	127	CYS	0	0.024	0.028	5.360	0.229	0.229	0.000	0.000	0.000	0.000
99	B	128	LYS	1	0.985	0.975	7.971	0.556	0.556	0.000	0.000	0.000	0.000
100	B	129	GLY	0	0.001	0.004	11.293	0.023	0.023	0.000	0.000	0.000	0.000
101	B	130	GLY	0	0.017	0.015	12.115	0.055	0.055	0.000	0.000	0.000	0.000
102	B	131	GLU	-1	-0.824	-0.926	12.011	-0.213	-0.213	0.000	0.000	0.000	0.000
103	B	132	GLU	-1	-0.888	-0.946	13.484	0.008	0.008	0.000	0.000	0.000	0.000
104	B	133	ILE	0	-0.051	-0.025	11.348	0.049	0.049	0.000	0.000	0.000	0.000
105	B	134	ILE	0	0.003	-0.005	9.037	0.090	0.090	0.000	0.000	0.000	0.000
106	B	135	TYR	0	-0.018	-0.021	11.915	0.115	0.115	0.000	0.000	0.000	0.000
107	B	136	ARG	1	0.843	0.889	15.384	-0.052	-0.052	0.000	0.000	0.000	0.000
108	B	137	LEU	0	-0.015	-0.004	10.773	0.034	0.034	0.000	0.000	0.000	0.000
109	B	138	PHE	0	-0.006	-0.009	8.911	0.098	0.098	0.000	0.000	0.000	0.000
110	B	139	GLU	-1	-0.852	-0.924	14.610	0.111	0.111	0.000	0.000	0.000	0.000
111	B	140	PRO	0	-0.056	-0.021	17.302	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	141	LEU	0	-0.083	-0.036	15.143	0.004	0.004	0.000	0.000	0.000	0.000
113	B	142	GLY	0	-0.022	-0.004	19.016	0.011	0.011	0.000	0.000	0.000	0.000
114	B	143	TYR	0	-0.116	-0.069	15.152	0.007	0.007	0.000	0.000	0.000	0.000
115	B	144	LYS	1	0.953	0.980	18.210	-0.053	-0.053	0.000	0.000	0.000	0.000
116	B	145	VAL	0	-0.026	-0.033	13.644	0.038	0.038	0.000	0.000	0.000	0.000
117	B	146	ASP	-1	-0.910	-0.951	14.450	-0.123	-0.123	0.000	0.000	0.000	0.000
118	B	147	VAL	0	-0.019	-0.008	11.085	0.024	0.024	0.000	0.000	0.000	0.000
119	B	148	GLU	-1	-0.826	-0.894	11.190	-0.701	-0.701	0.000	0.000	0.000	0.000
120	B	149	GLY	0	0.035	0.009	10.871	-0.117	-0.117	0.000	0.000	0.000	0.000
121	B	150	TYR	0	-0.083	-0.053	7.201	-0.199	-0.199	0.000	0.000	0.000	0.000
122	B	163	ARG	0	-0.049	-0.023	10.525	0.139	0.139	0.000	0.000	0.000	0.000
123	B	164	TYR	0	-0.063	-0.050	4.833	0.050	0.050	0.000	0.000	0.000	0.000
124	B	165	TYR	0	0.026	-0.004	6.305	0.311	0.311	0.000	0.000	0.000	0.000
125	B	166	THR	0	-0.045	-0.006	6.223	-0.435	-0.435	0.000	0.000	0.000	0.000
126	B	167	VAL	0	0.022	0.026	7.576	0.080	0.080	0.000	0.000	0.000	0.000
127	B	168	SER	0	-0.034	-0.026	9.197	0.107	0.107	0.000	0.000	0.000	0.000
128	B	169	LEU	0	-0.007	0.013	10.842	0.009	0.009	0.000	0.000	0.000	0.000
129	B	170	GLU	-1	-0.846	-0.930	14.085	0.086	0.086	0.000	0.000	0.000	0.000
130	B	171	GLY	0	0.054	0.028	17.386	-0.012	-0.012	0.000	0.000	0.000	0.000
131	B	172	GLU	-1	-0.878	-0.911	19.895	0.187	0.187	0.000	0.000	0.000	0.000
132	B	173	VAL	0	0.048	0.029	17.198	-0.009	-0.009	0.000	0.000	0.000	0.000
133	B	174	ARG	1	0.874	0.906	20.652	-0.405	-0.405	0.000	0.000	0.000	0.000
134	B	175	VAL	0	0.058	0.017	16.872	0.055	0.055	0.000	0.000	0.000	0.000
135	B	176	ARG	1	0.893	0.950	16.344	-0.310	-0.310	0.000	0.000	0.000	0.000
136	B	177	ASP	-1	-0.765	-0.861	16.566	0.549	0.549	0.000	0.000	0.000	0.000
137	B	178	LEU	0	0.016	0.028	12.924	0.069	0.069	0.000	0.000	0.000	0.000
138	B	179	LEU	0	-0.024	-0.025	11.841	0.191	0.191	0.000	0.000	0.000	0.000
139	B	180	ASN	0	0.039	0.023	11.615	0.337	0.337	0.000	0.000	0.000	0.000
140	B	181	HIS	0	0.084	0.064	12.872	0.115	0.115	0.000	0.000	0.000	0.000
141	B	182	ILE	0	0.027	0.023	6.926	0.108	0.108	0.000	0.000	0.000	0.000
142	B	183	TYR	0	-0.073	-0.036	8.130	0.368	0.368	0.000	0.000	0.000	0.000
143	B	184	VAL	0	0.003	-0.007	9.589	0.076	0.076	0.000	0.000	0.000	0.000
144	B	185	LEU	0	0.017	0.006	9.651	-0.054	-0.054	0.000	0.000	0.000	0.000
145	B	186	ILE	0	-0.002	0.005	3.108	-0.816	-0.016	0.176	-0.193	-0.784	0.000
146	B	187	PRO	0	-0.043	-0.034	5.402	-0.601	-0.601	0.000	0.000	0.000	0.000
147	B	188	VAL	0	0.004	0.028	7.116	-0.306	-0.306	0.000	0.000	0.000	0.000
148	B	189	LEU	0	-0.022	0.002	6.146	-0.139	-0.139	0.000	0.000	0.000	0.000
149	B	190	ASP	-1	-1.013	-1.016	3.994	-1.944	-1.770	0.001	-0.048	-0.128	0.000
150	B	202	ILE	0	0.040	0.009	19.068	0.024	0.024	0.000	0.000	0.000	0.000
151	B	203	ASP	-1	-0.835	-0.924	19.711	0.459	0.459	0.000	0.000	0.000	0.000
152	B	204	LYS	1	0.925	0.966	12.442	-1.054	-1.054	0.000	0.000	0.000	0.000
153	B	205	LEU	0	0.059	0.030	15.391	0.048	0.048	0.000	0.000	0.000	0.000
154	B	206	PHE	0	-0.025	0.000	17.297	-0.025	-0.025	0.000	0.000	0.000	0.000
155	B	207	GLN	0	-0.022	-0.026	18.969	0.045	0.045	0.000	0.000	0.000	0.000
156	B	208	HIS	1	0.813	0.892	15.427	-0.837	-0.837	0.000	0.000	0.000	0.000
157	B	209	GLY	0	0.060	0.047	17.062	0.044	0.044	0.000	0.000	0.000	0.000
158	B	210	GLU	-1	-0.987	-1.003	18.414	0.366	0.366	0.000	0.000	0.000	0.000
159	B	211	GLY	0	-0.007	-0.002	21.341	0.012	0.012	0.000	0.000	0.000	0.000
160	B	212	TRP	0	0.002	-0.018	14.591	0.006	0.006	0.000	0.000	0.000	0.000
161	B	213	LEU	0	0.005	0.021	17.369	-0.021	-0.021	0.000	0.000	0.000	0.000
162	B	214	VAL	0	-0.031	-0.022	20.161	-0.027	-0.027	0.000	0.000	0.000	0.000
163	B	215	ASP	-1	-0.915	-0.958	23.648	0.230	0.230	0.000	0.000	0.000	0.000
164	B	216	HIS	0	-0.009	0.001	16.204	-0.037	-0.037	0.000	0.000	0.000	0.000
165	B	217	PRO	0	0.009	0.008	20.275	-0.008	-0.008	0.000	0.000	0.000	0.000
166	B	218	GLU	-1	-0.792	-0.873	17.054	0.133	0.133	0.000	0.000	0.000	0.000
167	B	219	LYS	1	0.868	0.930	17.967	-0.222	-0.222	0.000	0.000	0.000	0.000
168	B	220	GLU	-1	-0.955	-0.974	19.374	0.250	0.250	0.000	0.000	0.000	0.000
169	B	221	LEU	0	-0.033	-0.003	14.949	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	222	ILE	0	-0.054	-0.024	14.021	0.035	0.035	0.000	0.000	0.000	0.000
171	B	223	THR	0	-0.065	-0.039	15.362	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)