FMO DATABASE

FMODB ID: GN2V1

Calculation Name: 4GEH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GEH

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BUL8

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-335242.670124
FMO2-HF: Nuclear repulsion	308772.755929
FMO2-HF: Total energy	-26469.914195
FMO2-MP2: Total energy	-26543.753277

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:345:ASP)

Summations of interaction energy for fragment #1(B:345:ASP)

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.
8.034	11.1	-0.021	-1.47	-1.574	0.003

Interaction energy analysis for fragmet #1(B:345:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.957

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	347	VAL	0	-0.036	-0.020	3.831	-9.377	-6.606	-0.019	-1.462	-1.290	0.003
4	B	348	GLN	0	-0.028	-0.025	5.140	-1.683	-1.486	-0.001	-0.007	-0.188	0.000
5	B	349	THR	0	-0.037	-0.021	4.988	3.222	3.320	-0.001	-0.001	-0.096	0.000
6	B	350	LEU	0	0.074	0.056	7.126	1.379	1.379	0.000	0.000	0.000	0.000
7	B	351	SER	0	0.010	-0.042	9.795	-2.620	-2.620	0.000	0.000	0.000	0.000
8	B	352	CYS	0	0.042	0.045	12.147	0.543	0.543	0.000	0.000	0.000	0.000
9	B	353	LEU	0	0.059	0.034	14.101	0.285	0.285	0.000	0.000	0.000	0.000
10	B	354	SER	0	0.034	0.034	10.715	-0.451	-0.451	0.000	0.000	0.000	0.000
11	B	355	MET	0	-0.048	-0.014	7.019	1.097	1.097	0.000	0.000	0.000	0.000
12	B	356	ILE	0	-0.012	-0.012	11.001	0.495	0.495	0.000	0.000	0.000	0.000
13	B	357	ILE	0	-0.022	-0.010	14.058	-0.684	-0.684	0.000	0.000	0.000	0.000
14	B	358	THR	0	0.044	0.023	14.960	0.000	0.000	0.000	0.000	0.000	0.000
15	B	359	PRO	0	-0.013	0.005	12.464	-0.948	-0.948	0.000	0.000	0.000	0.000
16	B	360	ALA	0	0.057	0.040	15.543	-0.767	-0.767	0.000	0.000	0.000	0.000
17	B	361	PHE	0	0.002	-0.024	17.873	-0.978	-0.978	0.000	0.000	0.000	0.000
18	B	362	ALA	0	-0.029	-0.013	18.032	-0.802	-0.802	0.000	0.000	0.000	0.000
19	B	363	GLU	-1	-0.899	-0.955	16.299	17.784	17.784	0.000	0.000	0.000	0.000
20	B	364	LEU	0	-0.084	-0.038	20.063	-0.825	-0.825	0.000	0.000	0.000	0.000
21	B	365	LYS	1	0.906	0.952	22.914	-13.415	-13.415	0.000	0.000	0.000	0.000
22	B	366	GLN	0	0.010	0.004	19.750	-0.102	-0.102	0.000	0.000	0.000	0.000
23	B	367	GLN	0	-0.087	-0.031	23.348	-0.620	-0.620	0.000	0.000	0.000	0.000
24	B	368	ASP	-1	-0.922	-0.965	26.177	9.408	9.408	0.000	0.000	0.000	0.000
25	B	369	GLU	-1	-0.844	-0.923	25.016	11.977	11.977	0.000	0.000	0.000	0.000
26	B	370	ASN	0	-0.094	-0.051	28.720	-0.080	-0.080	0.000	0.000	0.000	0.000
27	B	371	ASN	0	-0.003	0.015	31.316	-0.491	-0.491	0.000	0.000	0.000	0.000
28	B	372	ALA	0	0.016	0.002	31.751	0.228	0.228	0.000	0.000	0.000	0.000
29	B	373	SER	0	0.004	0.003	32.883	0.136	0.136	0.000	0.000	0.000	0.000
30	B	374	ARG	1	0.900	0.953	26.467	-11.090	-11.090	0.000	0.000	0.000	0.000
31	B	375	ASN	0	0.028	-0.002	28.192	0.464	0.464	0.000	0.000	0.000	0.000
32	B	376	GLN	0	0.028	0.030	28.323	0.216	0.216	0.000	0.000	0.000	0.000
33	B	377	ALA	0	-0.009	-0.001	30.093	0.130	0.130	0.000	0.000	0.000	0.000
34	B	378	ILE	0	-0.027	-0.010	24.430	0.184	0.184	0.000	0.000	0.000	0.000
35	B	379	GLU	-1	-0.915	-0.969	25.445	11.617	11.617	0.000	0.000	0.000	0.000
36	B	380	GLU	-1	-0.970	-0.989	26.292	9.601	9.601	0.000	0.000	0.000	0.000
37	B	381	LEU	0	-0.025	-0.006	25.375	0.041	0.041	0.000	0.000	0.000	0.000
38	B	382	GLU	-1	-0.871	-0.956	19.626	15.023	15.023	0.000	0.000	0.000	0.000
39	B	383	LYS	1	0.951	0.982	23.181	-9.924	-9.924	0.000	0.000	0.000	0.000
40	B	384	SER	0	-0.019	-0.021	25.354	-0.132	-0.132	0.000	0.000	0.000	0.000
41	B	385	ILE	0	-0.025	-0.004	21.150	-0.057	-0.057	0.000	0.000	0.000	0.000
42	B	386	ALA	0	0.025	0.005	21.676	0.241	0.241	0.000	0.000	0.000	0.000
43	B	387	VAL	0	-0.040	-0.010	22.607	-0.027	-0.027	0.000	0.000	0.000	0.000
44	B	388	ALA	0	-0.018	-0.012	24.915	-0.161	-0.161	0.000	0.000	0.000	0.000
45	B	389	GLU	-1	-0.793	-0.887	18.828	15.230	15.230	0.000	0.000	0.000	0.000
46	B	390	ALA	0	-0.042	-0.022	22.329	0.130	0.130	0.000	0.000	0.000	0.000
47	B	391	ALA	0	-0.027	-0.002	23.827	-0.216	-0.216	0.000	0.000	0.000	0.000
48	B	392	CYS	0	-0.090	-0.043	24.897	-0.242	-0.242	0.000	0.000	0.000	0.000
49	B	393	PRO	0	0.071	0.043	20.137	0.401	0.401	0.000	0.000	0.000	0.000
50	B	394	GLY	0	-0.021	-0.021	18.435	-0.179	-0.179	0.000	0.000	0.000	0.000
51	B	395	ILE	0	-0.052	-0.028	19.496	0.134	0.134	0.000	0.000	0.000	0.000
52	B	396	THR	0	0.015	-0.016	18.550	-0.321	-0.321	0.000	0.000	0.000	0.000
53	B	397	ASP	-1	-0.925	-0.968	15.559	18.320	18.320	0.000	0.000	0.000	0.000
54	B	398	LYS	1	0.944	0.962	18.001	-13.864	-13.864	0.000	0.000	0.000	0.000
55	B	399	MET	0	-0.035	-0.010	21.305	-0.595	-0.595	0.000	0.000	0.000	0.000
56	B	400	VAL	0	0.041	0.015	17.241	-0.387	-0.387	0.000	0.000	0.000	0.000
57	B	401	LYS	1	0.883	0.928	19.245	-14.196	-14.196	0.000	0.000	0.000	0.000
58	B	402	LYS	1	0.938	0.961	20.512	-12.178	-12.178	0.000	0.000	0.000	0.000
59	B	403	LEU	0	-0.013	0.009	22.183	-0.473	-0.473	0.000	0.000	0.000	0.000
60	B	404	ILE	0	0.030	0.008	18.870	-0.397	-0.397	0.000	0.000	0.000	0.000
61	B	405	GLU	-1	-0.858	-0.918	22.293	12.982	12.982	0.000	0.000	0.000	0.000
62	B	406	LYS	1	0.935	0.965	24.582	-10.553	-10.553	0.000	0.000	0.000	0.000
63	B	407	PHE	0	0.007	0.004	24.596	-0.395	-0.395	0.000	0.000	0.000	0.000
64	B	408	GLN	0	-0.028	-0.019	20.038	-0.473	-0.473	0.000	0.000	0.000	0.000
65	B	409	LYS	1	0.876	0.946	24.245	-13.075	-13.075	0.000	0.000	0.000	0.000
66	B	410	CYS	0	-0.017	0.018	28.655	-0.456	-0.456	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:345:ASP)