FMO DATABASE

FMODB ID: N1GLQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-337722.128831
FMO2-HF: Nuclear repulsion	311250.887234
FMO2-HF: Total energy	-26471.241597
FMO2-MP2: Total energy	-26545.121048

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.
-0.35800000000001	3.197	0.017	-1.987	-1.585	0.008

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 : -0.854 / q_NPA : -0.923

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	-0.066	-0.033	3.810	-12.364	-8.851	0.018	-1.982	-1.550	0.008
4	B	348	GLN	0	-0.019	-0.010	5.372	-4.457	-4.457	0.000	0.000	0.000	0.000
5	B	349	THR	0	-0.015	-0.007	4.735	3.398	3.440	-0.001	-0.005	-0.035	0.000
6	B	350	LEU	0	0.033	0.010	6.828	0.104	0.104	0.000	0.000	0.000	0.000
7	B	351	SER	0	0.046	0.028	9.645	-1.315	-1.315	0.000	0.000	0.000	0.000
8	B	352	CYS	0	-0.018	0.012	12.580	0.763	0.763	0.000	0.000	0.000	0.000
9	B	353	LEU	0	0.063	0.033	14.516	0.093	0.093	0.000	0.000	0.000	0.000
10	B	354	SER	0	-0.004	-0.009	11.914	0.171	0.171	0.000	0.000	0.000	0.000
11	B	355	MET	0	-0.015	0.003	7.961	1.425	1.425	0.000	0.000	0.000	0.000
12	B	356	ILE	0	-0.012	-0.017	11.172	0.268	0.268	0.000	0.000	0.000	0.000
13	B	357	ILE	0	-0.039	-0.018	14.472	-0.718	-0.718	0.000	0.000	0.000	0.000
14	B	358	THR	0	0.024	0.001	15.547	-0.093	-0.093	0.000	0.000	0.000	0.000
15	B	359	PRO	0	-0.014	0.014	12.853	-0.802	-0.802	0.000	0.000	0.000	0.000
16	B	360	ALA	0	0.068	0.035	15.791	-0.784	-0.784	0.000	0.000	0.000	0.000
17	B	361	PHE	0	-0.020	-0.032	18.295	-0.960	-0.960	0.000	0.000	0.000	0.000
18	B	362	ALA	0	0.013	0.007	18.328	-0.785	-0.785	0.000	0.000	0.000	0.000
19	B	363	GLU	-1	-0.915	-0.959	16.948	16.687	16.687	0.000	0.000	0.000	0.000
20	B	364	LEU	0	-0.057	-0.030	20.721	-0.729	-0.729	0.000	0.000	0.000	0.000
21	B	365	LYS	1	0.812	0.911	22.971	-13.312	-13.312	0.000	0.000	0.000	0.000
22	B	366	GLN	0	-0.033	-0.039	21.170	0.119	0.119	0.000	0.000	0.000	0.000
23	B	367	GLN	0	-0.084	-0.025	24.792	-0.464	-0.464	0.000	0.000	0.000	0.000
24	B	368	ASP	-1	-0.829	-0.922	26.878	9.208	9.208	0.000	0.000	0.000	0.000
25	B	369	GLU	-1	-0.828	-0.884	25.654	11.478	11.478	0.000	0.000	0.000	0.000
26	B	370	ASN	0	-0.025	-0.010	29.054	0.010	0.010	0.000	0.000	0.000	0.000
27	B	371	ASN	0	-0.029	-0.008	31.954	-0.491	-0.491	0.000	0.000	0.000	0.000
28	B	372	ALA	0	0.036	0.009	32.283	0.200	0.200	0.000	0.000	0.000	0.000
29	B	373	SER	0	-0.037	-0.013	33.036	0.102	0.102	0.000	0.000	0.000	0.000
30	B	374	ARG	1	0.782	0.878	27.420	-10.665	-10.665	0.000	0.000	0.000	0.000
31	B	375	ASN	0	0.021	-0.001	28.486	0.402	0.402	0.000	0.000	0.000	0.000
32	B	376	GLN	0	0.005	0.005	28.656	0.185	0.185	0.000	0.000	0.000	0.000
33	B	377	ALA	0	-0.023	-0.014	30.365	0.139	0.139	0.000	0.000	0.000	0.000
34	B	378	ILE	0	-0.014	0.003	24.604	0.192	0.192	0.000	0.000	0.000	0.000
35	B	379	GLU	-1	-0.836	-0.935	25.799	11.855	11.855	0.000	0.000	0.000	0.000
36	B	380	GLU	-1	-0.883	-0.927	26.615	9.502	9.502	0.000	0.000	0.000	0.000
37	B	381	LEU	0	-0.003	0.018	25.678	-0.038	-0.038	0.000	0.000	0.000	0.000
38	B	382	GLU	-1	-0.794	-0.913	20.566	14.211	14.211	0.000	0.000	0.000	0.000
39	B	383	LYS	1	0.844	0.919	23.429	-9.579	-9.579	0.000	0.000	0.000	0.000
40	B	384	SER	0	-0.038	-0.035	25.802	-0.099	-0.099	0.000	0.000	0.000	0.000
41	B	385	ILE	0	-0.019	-0.009	21.168	-0.021	-0.021	0.000	0.000	0.000	0.000
42	B	386	ALA	0	0.003	0.004	21.652	0.287	0.287	0.000	0.000	0.000	0.000
43	B	387	VAL	0	-0.019	-0.008	22.629	0.028	0.028	0.000	0.000	0.000	0.000
44	B	388	ALA	0	-0.008	-0.005	24.712	-0.134	-0.134	0.000	0.000	0.000	0.000
45	B	389	GLU	-1	-0.809	-0.893	18.129	15.682	15.682	0.000	0.000	0.000	0.000
46	B	390	ALA	0	-0.039	-0.019	22.023	0.196	0.196	0.000	0.000	0.000	0.000
47	B	391	ALA	0	-0.031	-0.005	23.600	-0.206	-0.206	0.000	0.000	0.000	0.000
48	B	392	CYS	0	-0.059	-0.036	23.869	-0.359	-0.359	0.000	0.000	0.000	0.000
49	B	393	PRO	0	0.033	0.027	19.732	0.438	0.438	0.000	0.000	0.000	0.000
50	B	394	GLY	0	0.026	0.009	18.146	0.004	0.004	0.000	0.000	0.000	0.000
51	B	395	ILE	0	-0.021	-0.003	19.101	0.082	0.082	0.000	0.000	0.000	0.000
52	B	396	THR	0	0.021	-0.032	18.383	-0.280	-0.280	0.000	0.000	0.000	0.000
53	B	397	ASP	-1	-0.859	-0.935	16.096	17.562	17.562	0.000	0.000	0.000	0.000
54	B	398	LYS	1	0.819	0.905	17.926	-15.384	-15.384	0.000	0.000	0.000	0.000
55	B	399	MET	0	-0.025	-0.001	21.341	-0.521	-0.521	0.000	0.000	0.000	0.000
56	B	400	VAL	0	0.045	0.019	17.320	-0.371	-0.371	0.000	0.000	0.000	0.000
57	B	401	LYS	1	0.862	0.923	19.008	-14.773	-14.773	0.000	0.000	0.000	0.000
58	B	402	LYS	1	0.948	0.970	20.419	-12.272	-12.272	0.000	0.000	0.000	0.000
59	B	403	LEU	0	-0.005	0.012	22.763	-0.503	-0.503	0.000	0.000	0.000	0.000
60	B	404	ILE	0	0.033	0.008	18.673	-0.363	-0.363	0.000	0.000	0.000	0.000
61	B	405	GLU	-1	-0.886	-0.946	22.002	13.344	13.344	0.000	0.000	0.000	0.000
62	B	406	LYS	1	0.943	0.967	24.076	-10.620	-10.620	0.000	0.000	0.000	0.000
63	B	407	PHE	0	0.029	0.015	24.377	-0.405	-0.405	0.000	0.000	0.000	0.000
64	B	408	GLN	0	0.029	0.016	19.765	-0.647	-0.647	0.000	0.000	0.000	0.000
65	B	409	LYS	1	0.850	0.945	23.751	-13.312	-13.312	0.000	0.000	0.000	0.000
66	B	410	CYS	0	-0.053	-0.019	28.071	-0.667	-0.667	0.000	0.000	0.000	0.000

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