FMO DATABASE

FMODB ID: GNV41

Calculation Name: 3IHX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IHX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NQV6

Base Structure: X-ray

Registration Date: 2023-03-14

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1138192.066697
FMO2-HF: Nuclear repulsion	1086757.835285
FMO2-HF: Total energy	-51434.231412
FMO2-MP2: Total energy	-51585.794848

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:6:HIS)

Summations of interaction energy for fragment #1(A:6:HIS)

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.
-0.559	1.714	0.12	-0.974	-1.418	0.002

Interaction energy analysis for fragmet #1(A:6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.013

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	8	ILE	0	0.021	0.000	3.045	-3.129	-0.856	0.120	-0.974	-1.418	0.002
4	A	9	PRO	0	-0.028	0.007	5.459	0.749	0.749	0.000	0.000	0.000	0.000
5	A	10	ASN	0	0.038	0.014	9.198	-0.385	-0.385	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.970	0.982	12.221	0.971	0.971	0.000	0.000	0.000	0.000
7	A	12	PRO	0	-0.018	-0.014	13.348	0.110	0.110	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.024	0.017	16.491	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.046	-0.017	19.605	0.049	0.049	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.034	-0.008	22.364	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.937	0.978	25.821	0.201	0.201	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.009	0.012	27.710	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.844	0.907	23.983	0.239	0.239	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.030	-0.011	23.309	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.039	-0.015	24.315	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.017	0.001	24.829	0.021	0.021	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.028	0.015	25.533	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.043	0.022	20.955	0.000	0.000	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.027	-0.023	23.956	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.037	-0.013	26.328	0.022	0.022	0.000	0.000	0.000	0.000
21	A	26	TYR	0	-0.042	-0.035	23.556	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	27	ILE	0	0.059	0.038	24.944	0.026	0.026	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.858	-0.928	24.635	-0.251	-0.251	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.945	0.953	20.076	0.254	0.254	0.000	0.000	0.000	0.000
25	A	30	PHE	0	0.013	0.007	22.494	0.014	0.014	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.004	0.016	27.999	0.015	0.015	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.036	0.038	29.754	0.015	0.015	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.038	0.017	31.277	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.020	-0.017	29.143	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.046	0.027	28.293	0.016	0.016	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.039	0.015	28.908	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.878	0.946	21.119	0.501	0.501	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.953	0.979	26.456	0.309	0.309	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.869	0.899	29.004	0.198	0.198	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.011	-0.007	30.675	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.015	0.022	34.386	0.013	0.013	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.928	0.978	37.877	0.126	0.126	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.916	0.960	41.006	0.138	0.138	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.016	0.007	35.153	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	45	GLN	0	-0.039	-0.016	38.512	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	46	PHE	0	-0.005	-0.016	31.972	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.034	0.019	35.340	0.015	0.015	0.000	0.000	0.000	0.000
43	A	48	PRO	0	-0.026	-0.014	36.248	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.037	-0.002	36.574	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.889	-0.940	33.954	-0.228	-0.228	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.023	-0.001	36.569	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	52	PRO	0	-0.019	0.000	37.877	0.004	0.004	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.046	0.017	41.040	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.040	-0.029	44.447	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.853	0.873	47.132	0.077	0.077	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.010	0.023	49.450	0.001	0.001	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.008	-0.006	50.729	0.002	0.002	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.841	-0.904	48.534	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.035	0.009	44.564	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.873	0.915	40.698	0.096	0.096	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.827	-0.914	44.325	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	62	CYS	0	-0.116	-0.053	38.480	0.001	0.001	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.050	-0.052	39.067	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	64	ILE	0	0.013	0.022	40.838	0.006	0.006	0.000	0.000	0.000	0.000
60	A	65	HIS	0	-0.007	-0.005	42.878	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.013	0.003	41.383	0.000	0.000	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.898	0.972	45.663	0.083	0.083	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.007	0.017	44.610	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.024	-0.016	48.313	0.001	0.001	0.000	0.000	0.000	0.000
65	A	85	TRP	0	0.023	0.011	46.847	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	86	PHE	0	0.016	0.008	41.067	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.789	-0.826	40.856	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	88	LEU	0	0.015	-0.013	37.395	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	89	SER	0	0.000	-0.027	37.221	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.803	-0.863	33.649	-0.149	-0.149	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.719	-0.868	28.106	-0.226	-0.226	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.108	-0.080	29.443	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	93	LEU	0	-0.007	0.000	31.314	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	94	CYS	0	-0.057	-0.015	33.672	0.006	0.006	0.000	0.000	0.000	0.000
75	A	95	ASN	0	-0.045	-0.040	31.345	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	96	TRP	0	0.066	0.022	29.090	0.015	0.015	0.000	0.000	0.000	0.000
77	A	97	MET	0	-0.014	0.014	30.844	0.007	0.007	0.000	0.000	0.000	0.000
78	A	98	MET	0	-0.001	0.028	32.559	0.006	0.006	0.000	0.000	0.000	0.000
79	A	99	PHE	0	-0.060	-0.037	28.659	0.006	0.006	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.104	-0.053	33.087	0.001	0.001	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.890	0.931	34.086	0.145	0.145	0.000	0.000	0.000	0.000
82	A	102	PRO	0	-0.002	0.000	37.598	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	103	ALA	0	-0.024	-0.012	41.329	0.004	0.004	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.013	-0.020	42.631	0.006	0.006	0.000	0.000	0.000	0.000
85	A	105	ASN	0	0.006	0.013	45.011	0.002	0.002	0.000	0.000	0.000	0.000
86	A	106	HIS	0	0.085	0.033	45.659	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	107	LEU	0	-0.044	-0.028	45.164	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.785	-0.881	40.800	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	109	GLN	0	-0.034	0.003	40.685	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	110	ASN	0	-0.051	-0.039	37.236	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	LEU	0	-0.008	0.007	36.509	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	112	VAL	0	0.015	0.009	41.088	0.008	0.008	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.018	0.013	42.775	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	114	TYR	0	-0.027	-0.032	43.310	0.008	0.008	0.000	0.000	0.000	0.000
95	A	115	GLN	0	0.035	0.014	44.901	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	116	TYR	0	-0.060	-0.027	44.923	0.001	0.001	0.000	0.000	0.000	0.000
97	A	117	GLY	0	0.036	0.023	45.513	0.003	0.003	0.000	0.000	0.000	0.000
98	A	118	HIS	0	-0.002	0.004	45.538	0.007	0.007	0.000	0.000	0.000	0.000
99	A	119	HIS	0	0.032	0.008	41.209	0.001	0.001	0.000	0.000	0.000	0.000
100	A	120	VAL	0	0.037	0.016	42.153	0.006	0.006	0.000	0.000	0.000	0.000
101	A	121	TYR	0	0.016	0.010	39.438	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	122	TYR	0	0.038	0.011	36.877	0.011	0.011	0.000	0.000	0.000	0.000
103	A	123	THR	0	-0.003	0.008	38.892	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	124	THR	0	0.011	-0.003	37.041	0.010	0.010	0.000	0.000	0.000	0.000
105	A	125	ILE	0	-0.002	0.000	40.180	0.004	0.004	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.829	0.901	41.072	0.127	0.127	0.000	0.000	0.000	0.000
107	A	127	ASN	0	0.007	0.003	38.856	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	128	VAL	0	0.008	0.005	34.460	0.007	0.007	0.000	0.000	0.000	0.000
109	A	129	GLU	-1	-0.768	-0.859	34.568	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	130	PRO	0	-0.012	-0.017	29.128	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.802	0.930	27.625	0.236	0.236	0.000	0.000	0.000	0.000
112	A	132	GLN	0	0.072	0.042	30.652	0.013	0.013	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.823	-0.910	32.985	-0.165	-0.165	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.056	-0.031	32.610	0.010	0.010	0.000	0.000	0.000	0.000
115	A	135	LYS	1	0.876	0.929	35.513	0.122	0.122	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.030	-0.015	38.674	0.003	0.003	0.000	0.000	0.000	0.000
117	A	137	TRP	0	0.094	0.032	41.112	0.005	0.005	0.000	0.000	0.000	0.000
118	A	138	TYR	0	-0.022	-0.029	44.773	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.012	0.007	47.481	0.002	0.002	0.000	0.000	0.000	0.000
120	A	140	ALA	0	0.039	0.009	48.922	0.002	0.002	0.000	0.000	0.000	0.000
121	A	141	SER	0	0.047	0.023	52.338	0.001	0.001	0.000	0.000	0.000	0.000
122	A	142	TYR	0	-0.028	-0.036	46.158	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	ALA	0	-0.027	-0.032	51.016	0.001	0.001	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.956	-0.959	52.239	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	145	PHE	0	-0.008	0.005	50.672	0.003	0.003	0.000	0.000	0.000	0.000
126	A	146	VAL	0	0.004	0.015	49.253	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:HIS)