FMO DATABASE

FMODB ID: GN3K1

Calculation Name: 4DQZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQZ

Chain ID: A

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	-1842979.856186
FMO2-HF: Nuclear repulsion	1774382.346272
FMO2-HF: Total energy	-68597.509915
FMO2-MP2: Total energy	-68796.268715

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-28.646	-17.005	18.128	-10.015	-19.754	-0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.015

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	3	LEU	0	0.014	0.023	3.794	-0.015	2.004	-0.025	-0.974	-1.020	0.001
4	A	4	THR	0	-0.038	-0.025	6.279	-0.415	-0.415	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.001	-0.006	9.910	0.168	0.168	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.016	-0.002	13.060	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.012	-0.005	16.324	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.028	-0.007	19.895	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.000	0.016	23.106	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.020	0.020	26.070	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.050	-0.003	27.822	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.080	0.042	22.740	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.008	-0.017	22.349	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.813	-0.903	23.168	0.168	0.168	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.029	-0.012	16.151	0.029	0.029	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.019	0.002	19.247	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.024	-0.018	20.432	0.025	0.025	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.027	0.003	20.158	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.022	-0.012	14.437	0.061	0.061	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.083	-0.033	17.330	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.883	0.952	15.171	-0.513	-0.513	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.021	0.011	18.486	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.087	0.034	18.959	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.041	-0.011	19.809	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.874	0.925	20.306	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.038	0.033	15.419	0.036	0.036	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.005	0.002	14.731	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.019	0.010	11.802	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.065	-0.030	12.108	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.767	-0.863	11.878	0.198	0.198	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.046	-0.027	9.034	0.077	0.077	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.018	-0.014	12.758	-0.188	-0.188	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.033	0.008	11.185	0.140	0.140	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.121	0.066	9.031	0.046	0.046	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.787	0.886	8.457	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.019	0.014	7.218	0.141	0.141	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.021	-0.013	7.637	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.007	0.002	9.107	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.005	-0.010	10.313	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.037	0.000	13.591	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.047	-0.007	13.378	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.818	-0.893	16.386	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.009	-0.012	19.234	0.042	0.042	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.037	0.025	21.794	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.018	-0.008	24.641	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.861	-0.929	26.348	0.035	0.035	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.856	0.911	18.556	0.052	0.052	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.097	-0.018	19.746	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.028	-0.009	13.982	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.031	0.002	11.722	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.002	-0.020	9.644	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.013	-0.015	6.324	0.090	0.090	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.006	-0.003	4.614	-0.211	-0.144	-0.001	-0.026	-0.040	0.000
54	A	54	LEU	0	-0.045	-0.027	2.362	-1.551	0.310	2.750	-1.427	-3.185	0.009
55	A	55	ASP	-1	-0.908	-0.953	2.911	-4.767	-3.122	0.162	-0.928	-0.879	-0.010
56	A	56	ILE	0	-0.036	-0.020	3.786	0.366	0.663	0.002	-0.044	-0.254	0.000
57	A	57	ASP	-1	-0.948	-0.964	7.110	-0.397	-0.397	0.000	0.000	0.000	0.000
58	A	87	SER	0	0.093	0.031	5.020	-0.170	-0.170	0.000	0.000	0.000	0.000
59	A	88	PHE	0	-0.004	-0.001	4.571	-0.122	0.056	-0.001	-0.009	-0.168	0.000
60	A	89	MET	0	0.093	0.043	2.003	-2.307	-3.328	6.763	-1.669	-4.072	0.014
61	A	90	SER	0	-0.001	0.009	4.953	-1.588	-1.431	0.002	-0.108	-0.052	0.001
62	A	91	VAL	0	-0.017	-0.010	7.852	-0.667	-0.667	0.000	0.000	0.000	0.000
63	A	92	ALA	0	0.028	0.021	6.412	-0.530	-0.530	0.000	0.000	0.000	0.000
64	A	93	ILE	0	0.010	-0.007	6.576	-0.574	-0.574	0.000	0.000	0.000	0.000
65	A	94	SER	0	-0.043	-0.027	9.462	-0.479	-0.479	0.000	0.000	0.000	0.000
66	A	95	ARG	1	0.844	0.925	11.732	-0.899	-0.899	0.000	0.000	0.000	0.000
67	A	96	VAL	0	-0.056	-0.023	10.685	-0.216	-0.216	0.000	0.000	0.000	0.000
68	A	97	PHE	0	0.017	-0.006	9.666	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	98	GLY	0	0.081	0.042	14.150	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	99	THR	0	-0.025	-0.025	16.625	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.061	0.054	16.461	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	101	MET	0	-0.024	-0.002	13.087	0.015	0.015	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.113	-0.066	17.460	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	103	GLY	0	0.033	0.009	20.725	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	104	LYS	1	0.862	0.944	22.287	-0.392	-0.392	0.000	0.000	0.000	0.000
76	A	105	CYS	0	0.019	0.007	22.920	0.017	0.017	0.000	0.000	0.000	0.000
77	A	106	LYS	1	0.921	0.974	25.014	-0.208	-0.208	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.902	-0.958	26.344	0.210	0.210	0.000	0.000	0.000	0.000
79	A	108	LYS	1	0.851	0.910	26.123	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	109	PRO	0	-0.005	0.009	27.129	0.019	0.019	0.000	0.000	0.000	0.000
81	A	110	GLU	-1	-0.831	-0.941	28.356	0.196	0.196	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.010	-0.005	24.896	0.008	0.008	0.000	0.000	0.000	0.000
83	A	112	ALA	0	-0.010	-0.001	23.375	0.024	0.024	0.000	0.000	0.000	0.000
84	A	113	ALA	0	-0.063	-0.016	23.984	0.029	0.029	0.000	0.000	0.000	0.000
85	A	114	ILE	0	-0.007	0.010	26.289	0.000	0.000	0.000	0.000	0.000	0.000
86	A	115	LYS	1	0.780	0.872	23.331	-0.204	-0.204	0.000	0.000	0.000	0.000
87	A	116	LEU	0	-0.005	0.000	21.499	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	117	PRO	0	0.021	0.004	21.620	0.024	0.024	0.000	0.000	0.000	0.000
89	A	118	LEU	0	-0.060	-0.021	17.025	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.917	0.947	15.276	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	120	ALA	0	-0.011	-0.004	10.985	0.027	0.027	0.000	0.000	0.000	0.000
92	A	121	LYS	1	0.913	0.958	8.289	0.394	0.394	0.000	0.000	0.000	0.000
93	A	122	ILE	0	0.040	0.016	3.601	-0.173	0.357	0.159	-0.129	-0.560	0.001
94	A	123	MET	0	-0.025	-0.006	4.255	-0.508	-0.205	-0.001	-0.057	-0.246	0.000
95	A	124	MET	0	0.012	-0.004	2.414	-4.361	-2.372	2.909	-1.961	-2.938	-0.022
96	A	125	LEU	0	0.030	0.017	2.226	-6.906	-4.305	4.425	-2.659	-4.367	-0.026
97	A	126	PRO	0	-0.008	0.008	2.593	0.593	0.628	0.802	0.217	-1.053	-0.002
98	A	127	CYS	0	0.022	0.027	5.366	0.225	0.225	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.987	0.976	7.974	0.556	0.556	0.000	0.000	0.000	0.000
100	A	129	GLY	0	0.000	0.004	11.299	0.023	0.023	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.018	0.015	12.137	0.054	0.054	0.000	0.000	0.000	0.000
102	A	131	GLU	-1	-0.824	-0.927	12.011	-0.213	-0.213	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.887	-0.945	13.478	0.007	0.007	0.000	0.000	0.000	0.000
104	A	133	ILE	0	-0.051	-0.025	11.343	0.049	0.049	0.000	0.000	0.000	0.000
105	A	134	ILE	0	0.003	-0.006	9.034	0.090	0.090	0.000	0.000	0.000	0.000
106	A	135	TYR	0	-0.022	-0.023	11.902	0.115	0.115	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.848	0.891	15.367	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.016	-0.004	10.765	0.034	0.034	0.000	0.000	0.000	0.000
109	A	138	PHE	0	-0.005	-0.009	8.899	0.097	0.097	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.858	-0.927	14.594	0.112	0.112	0.000	0.000	0.000	0.000
111	A	140	PRO	0	-0.056	-0.020	17.282	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	141	LEU	0	-0.083	-0.035	15.130	0.004	0.004	0.000	0.000	0.000	0.000
113	A	142	GLY	0	-0.020	-0.003	19.008	0.010	0.010	0.000	0.000	0.000	0.000
114	A	143	TYR	0	-0.116	-0.068	15.139	0.008	0.008	0.000	0.000	0.000	0.000
115	A	144	LYS	1	0.948	0.981	18.341	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	145	VAL	0	-0.029	-0.035	13.625	0.038	0.038	0.000	0.000	0.000	0.000
117	A	146	ASP	-1	-0.892	-0.945	14.457	-0.112	-0.112	0.000	0.000	0.000	0.000
118	A	147	VAL	0	-0.025	-0.011	11.074	0.024	0.024	0.000	0.000	0.000	0.000
119	A	148	GLU	-1	-0.831	-0.896	11.192	-0.700	-0.700	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.037	0.009	10.864	-0.116	-0.116	0.000	0.000	0.000	0.000
121	A	150	TYR	0	-0.085	-0.054	7.195	-0.198	-0.198	0.000	0.000	0.000	0.000
122	A	163	ARG	0	-0.048	-0.022	10.534	0.138	0.138	0.000	0.000	0.000	0.000
123	A	164	TYR	0	-0.066	-0.050	4.850	0.049	0.049	0.000	0.000	0.000	0.000
124	A	165	TYR	0	0.025	-0.004	6.302	0.310	0.310	0.000	0.000	0.000	0.000
125	A	166	THR	0	-0.041	-0.004	6.215	-0.437	-0.437	0.000	0.000	0.000	0.000
126	A	167	VAL	0	0.021	0.026	7.570	0.078	0.078	0.000	0.000	0.000	0.000
127	A	168	SER	0	-0.036	-0.026	9.197	0.107	0.107	0.000	0.000	0.000	0.000
128	A	169	LEU	0	-0.005	0.014	10.838	0.008	0.008	0.000	0.000	0.000	0.000
129	A	170	GLU	-1	-0.845	-0.930	14.079	0.087	0.087	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.055	0.028	17.384	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	172	GLU	-1	-0.882	-0.915	19.888	0.187	0.187	0.000	0.000	0.000	0.000
132	A	173	VAL	0	0.047	0.028	17.182	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	174	ARG	1	0.874	0.905	20.636	-0.404	-0.404	0.000	0.000	0.000	0.000
134	A	175	VAL	0	0.058	0.017	16.860	0.055	0.055	0.000	0.000	0.000	0.000
135	A	176	ARG	1	0.891	0.949	16.328	-0.309	-0.309	0.000	0.000	0.000	0.000
136	A	177	ASP	-1	-0.766	-0.861	16.551	0.548	0.548	0.000	0.000	0.000	0.000
137	A	178	LEU	0	0.017	0.028	12.912	0.068	0.068	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.025	-0.026	11.825	0.191	0.191	0.000	0.000	0.000	0.000
139	A	180	ASN	0	0.038	0.021	11.611	0.333	0.333	0.000	0.000	0.000	0.000
140	A	181	HIS	0	0.082	0.064	12.867	0.113	0.113	0.000	0.000	0.000	0.000
141	A	182	ILE	0	0.027	0.022	6.911	0.108	0.108	0.000	0.000	0.000	0.000
142	A	183	TYR	0	-0.071	-0.035	8.123	0.373	0.373	0.000	0.000	0.000	0.000
143	A	184	VAL	0	0.005	-0.005	9.599	0.068	0.068	0.000	0.000	0.000	0.000
144	A	185	LEU	0	0.015	0.005	9.636	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	186	ILE	0	-0.003	0.004	3.093	-0.824	-0.015	0.181	-0.195	-0.794	0.000
146	A	187	PRO	0	-0.040	-0.033	5.379	-0.604	-0.604	0.000	0.000	0.000	0.000
147	A	188	VAL	0	0.001	0.027	7.110	-0.306	-0.306	0.000	0.000	0.000	0.000
148	A	189	LEU	0	-0.022	0.002	6.136	-0.139	-0.139	0.000	0.000	0.000	0.000
149	A	190	ASP	-1	-1.014	-1.016	4.002	-1.938	-1.767	0.001	-0.046	-0.126	0.000
150	A	202	ILE	0	0.039	0.008	19.054	0.022	0.022	0.000	0.000	0.000	0.000
151	A	203	ASP	-1	-0.829	-0.927	19.499	0.577	0.577	0.000	0.000	0.000	0.000
152	A	204	LYS	1	0.956	0.988	12.625	-1.013	-1.013	0.000	0.000	0.000	0.000
153	A	205	LEU	0	0.054	0.028	15.390	0.044	0.044	0.000	0.000	0.000	0.000
154	A	206	PHE	0	-0.033	-0.005	17.286	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	207	GLN	0	-0.036	-0.030	18.920	0.043	0.043	0.000	0.000	0.000	0.000
156	A	208	HIS	1	0.812	0.892	15.418	-0.833	-0.833	0.000	0.000	0.000	0.000
157	A	209	GLY	0	0.057	0.046	17.047	0.043	0.043	0.000	0.000	0.000	0.000
158	A	210	GLU	-1	-0.988	-1.004	18.398	0.365	0.365	0.000	0.000	0.000	0.000
159	A	211	GLY	0	-0.007	-0.002	21.332	0.012	0.012	0.000	0.000	0.000	0.000
160	A	212	TRP	0	0.001	-0.018	14.571	0.006	0.006	0.000	0.000	0.000	0.000
161	A	213	LEU	0	0.007	0.022	17.362	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	214	VAL	0	-0.031	-0.022	20.149	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	215	ASP	-1	-0.916	-0.958	23.638	0.229	0.229	0.000	0.000	0.000	0.000
164	A	216	HIS	0	-0.009	0.001	16.190	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	217	PRO	0	0.011	0.008	20.258	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	218	GLU	-1	-0.793	-0.873	17.041	0.132	0.132	0.000	0.000	0.000	0.000
167	A	219	LYS	1	0.867	0.930	17.953	-0.221	-0.221	0.000	0.000	0.000	0.000
168	A	220	GLU	-1	-0.956	-0.975	19.376	0.248	0.248	0.000	0.000	0.000	0.000
169	A	221	LEU	0	-0.032	-0.003	14.942	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	222	ILE	0	-0.052	-0.023	14.009	0.035	0.035	0.000	0.000	0.000	0.000
171	A	223	THR	0	-0.066	-0.039	15.357	0.043	0.043	0.000	0.000	0.000	0.000

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