FMO DATABASE

FMODB ID: 7GVQK

Calculation Name: 4XPM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XPM

Chain ID: B

ChEMBL ID:

UniProt ID: Q02205

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-360117.952958
FMO2-HF: Nuclear repulsion	335372.660499
FMO2-HF: Total energy	-24745.292459
FMO2-MP2: Total energy	-24819.147545

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:8:ASP)

Summations of interaction energy for fragment #1(B:8: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.
20.923	24.079	0.086	-1.206	-2.037	0.006

Interaction energy analysis for fragmet #1(B:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.917 / q_NPA : -0.975

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

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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	10	LYS	1	0.884	0.935	2.708	-48.772	-46.136	0.087	-1.097	-1.627	0.006
4	B	11	GLY	0	0.018	0.000	5.342	-3.551	-3.414	-0.001	-0.005	-0.130	0.000
5	B	12	THR	0	-0.065	-0.019	8.704	1.694	1.694	0.000	0.000	0.000	0.000
6	B	13	ILE	0	0.047	0.024	11.565	-0.859	-0.859	0.000	0.000	0.000	0.000
7	B	14	ALA	0	0.014	0.024	15.347	0.150	0.150	0.000	0.000	0.000	0.000
8	B	15	PHE	0	0.016	-0.008	17.678	-0.506	-0.506	0.000	0.000	0.000	0.000
9	B	16	ASP	-1	-0.764	-0.887	21.290	12.026	12.026	0.000	0.000	0.000	0.000
10	B	17	THR	0	-0.043	-0.038	24.600	0.037	0.037	0.000	0.000	0.000	0.000
11	B	18	HIS	0	-0.099	-0.034	27.191	-0.628	-0.628	0.000	0.000	0.000	0.000
12	B	19	GLY	0	-0.002	0.007	24.753	-0.172	-0.172	0.000	0.000	0.000	0.000
13	B	20	ASN	0	-0.034	-0.012	24.772	0.269	0.269	0.000	0.000	0.000	0.000
14	B	21	VAL	0	-0.013	-0.009	19.874	0.311	0.311	0.000	0.000	0.000	0.000
15	B	22	ILE	0	-0.050	-0.015	20.070	-0.497	-0.497	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.876	-0.940	14.497	21.785	21.785	0.000	0.000	0.000	0.000
17	B	24	SER	0	0.005	0.020	15.053	-0.077	-0.077	0.000	0.000	0.000	0.000
18	B	25	THR	0	0.045	0.025	11.002	0.744	0.744	0.000	0.000	0.000	0.000
19	B	26	GLY	0	0.023	0.002	9.321	0.822	0.822	0.000	0.000	0.000	0.000
20	B	27	VAL	0	-0.030	-0.040	9.003	-2.148	-2.148	0.000	0.000	0.000	0.000
21	B	28	GLY	0	0.034	0.024	11.264	-1.587	-1.587	0.000	0.000	0.000	0.000
22	B	29	SER	0	-0.027	-0.034	13.199	-1.047	-1.047	0.000	0.000	0.000	0.000
23	B	30	GLN	0	-0.110	-0.054	14.534	-1.045	-1.045	0.000	0.000	0.000	0.000
24	B	31	ARG	1	0.840	0.903	13.218	-20.419	-20.419	0.000	0.000	0.000	0.000
25	B	32	ILE	0	0.038	0.038	16.811	-0.190	-0.190	0.000	0.000	0.000	0.000
26	B	33	GLU	-1	-0.921	-0.974	19.271	13.783	13.783	0.000	0.000	0.000	0.000
27	B	34	ASP	-1	-0.836	-0.907	16.136	16.751	16.751	0.000	0.000	0.000	0.000
28	B	35	ILE	0	-0.045	-0.014	19.564	-0.180	-0.180	0.000	0.000	0.000	0.000
29	B	36	GLY	0	0.002	0.008	21.265	-0.365	-0.365	0.000	0.000	0.000	0.000
30	B	37	ASP	-1	-0.892	-0.951	21.035	12.339	12.339	0.000	0.000	0.000	0.000
31	B	38	LEU	0	-0.022	-0.021	16.362	-0.094	-0.094	0.000	0.000	0.000	0.000
32	B	39	SER	0	-0.095	-0.042	20.234	-0.261	-0.261	0.000	0.000	0.000	0.000
33	B	40	LYS	1	0.903	0.948	23.348	-11.368	-11.368	0.000	0.000	0.000	0.000
34	B	41	VAL	0	-0.038	-0.005	19.523	-0.344	-0.344	0.000	0.000	0.000	0.000
35	B	42	THR	0	-0.052	-0.022	22.732	-0.246	-0.246	0.000	0.000	0.000	0.000
36	B	43	LEU	0	-0.061	-0.030	19.760	0.169	0.169	0.000	0.000	0.000	0.000
37	B	44	ASP	-1	-0.777	-0.881	20.830	13.604	13.604	0.000	0.000	0.000	0.000
38	B	45	ALA	0	-0.045	-0.039	23.499	-0.066	-0.066	0.000	0.000	0.000	0.000
39	B	46	GLU	-1	-0.995	-0.991	21.610	13.235	13.235	0.000	0.000	0.000	0.000
40	B	47	GLY	0	-0.033	-0.007	21.558	0.363	0.363	0.000	0.000	0.000	0.000
41	B	48	PHE	0	-0.009	-0.029	15.190	0.998	0.998	0.000	0.000	0.000	0.000
42	B	49	ALA	0	0.010	0.005	17.081	-0.962	-0.962	0.000	0.000	0.000	0.000
43	B	50	GLN	0	-0.020	-0.009	12.261	0.756	0.756	0.000	0.000	0.000	0.000
44	B	51	VAL	0	0.014	0.024	14.579	-1.071	-1.071	0.000	0.000	0.000	0.000
45	B	52	GLN	0	-0.020	-0.027	12.576	0.930	0.930	0.000	0.000	0.000	0.000
46	B	53	GLY	0	0.033	0.044	14.664	-0.939	-0.939	0.000	0.000	0.000	0.000
47	B	54	ASP	-1	-0.774	-0.877	13.356	18.896	18.896	0.000	0.000	0.000	0.000
48	B	55	SER	0	-0.049	-0.043	11.223	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	56	LEU	0	-0.086	-0.030	7.352	1.995	1.995	0.000	0.000	0.000	0.000
50	B	57	LEU	0	-0.027	-0.004	8.255	-1.649	-1.649	0.000	0.000	0.000	0.000
51	B	58	VAL	0	0.024	0.007	9.056	2.267	2.267	0.000	0.000	0.000	0.000
52	B	59	HIS	0	-0.038	-0.024	7.483	-2.934	-2.934	0.000	0.000	0.000	0.000
53	B	60	LEU	0	0.011	-0.004	12.185	0.428	0.428	0.000	0.000	0.000	0.000
54	B	61	TYR	0	0.012	0.005	15.536	-0.380	-0.380	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.958	1.001	17.083	-12.339	-12.339	0.000	0.000	0.000	0.000
56	B	63	ARG	1	0.948	0.978	20.470	-13.402	-13.402	0.000	0.000	0.000	0.000
57	B	64	ASN	0	-0.057	-0.037	22.677	0.424	0.424	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.901	-0.949	25.538	11.064	11.064	0.000	0.000	0.000	0.000
59	B	66	ILE	0	-0.013	-0.007	19.939	-0.039	-0.039	0.000	0.000	0.000	0.000
60	B	67	THR	0	-0.028	-0.015	18.194	0.133	0.133	0.000	0.000	0.000	0.000
61	B	68	LEU	0	-0.022	-0.010	12.546	0.146	0.146	0.000	0.000	0.000	0.000
62	B	69	ALA	0	0.034	0.010	13.901	-0.171	-0.171	0.000	0.000	0.000	0.000
63	B	70	VAL	0	-0.019	-0.009	7.377	0.979	0.979	0.000	0.000	0.000	0.000
64	B	71	TYR	0	-0.031	-0.039	8.517	-0.615	-0.615	0.000	0.000	0.000	0.000
65	B	72	THR	0	0.035	0.016	3.768	4.265	4.461	0.001	-0.087	-0.110	0.000
66	B	73	SER	0	-0.004	-0.007	3.846	-3.202	-3.015	-0.001	-0.017	-0.170	0.000
67	B	74	ALA	0	0.019	0.031	5.760	1.688	1.688	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ASP)