FMO DATABASE

FMODB ID: 7GV4K

Calculation Name: 4HN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HN7

Chain ID: A

ChEMBL ID:

UniProt ID: P37590

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-575929.016399
FMO2-HF: Nuclear repulsion	541117.016843
FMO2-HF: Total energy	-34811.999556
FMO2-MP2: Total energy	-34908.16044

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.
-10.172	-1.677	3.071	-3.851	-7.714	-0.007

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 : -0.014 / q_NPA : -0.019

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	A	3	TRP	0	-0.038	-0.006	2.858	-3.782	1.139	1.134	-1.959	-4.096	-0.008
4	A	4	LEU	0	0.039	0.016	5.133	0.136	0.165	-0.001	-0.004	-0.024	0.000
5	A	5	VAL	0	-0.011	-0.011	8.594	0.089	0.089	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.933	0.957	11.296	0.105	0.105	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.898	0.954	13.417	0.055	0.055	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.008	0.001	15.151	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	CYS	0	0.007	-0.013	17.529	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.008	-0.001	19.818	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.144	0.059	22.454	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.907	0.977	24.614	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.051	0.011	27.923	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.902	-0.939	23.467	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.038	-0.061	21.237	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.848	0.941	19.248	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.013	0.028	16.744	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.021	0.007	16.362	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.058	-0.033	12.204	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.049	-0.003	12.626	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.016	0.008	7.464	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.055	-0.047	7.579	0.063	0.063	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.778	-0.884	3.276	-2.290	-1.048	1.160	-0.919	-1.483	-0.004
24	A	24	ALA	0	0.003	0.007	4.911	-0.352	-0.352	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.067	0.028	6.329	-0.176	-0.176	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.092	-0.047	7.336	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.039	-0.010	5.714	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.024	-0.001	2.619	-0.717	-0.142	0.383	-0.174	-0.785	-0.001
29	A	29	LYS	1	0.948	0.959	6.503	0.266	0.266	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.018	0.001	7.012	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.031	-0.010	9.920	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.007	-0.015	10.357	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.840	-0.891	12.502	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.018	-0.017	12.052	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.922	0.957	14.888	0.063	0.063	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.033	-0.017	16.075	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.850	-0.915	17.816	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.033	-0.024	17.922	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.002	0.002	18.715	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.019	0.022	13.761	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.887	0.949	16.360	0.070	0.070	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.023	-0.033	15.062	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.018	-0.015	14.032	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.785	-0.880	13.116	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.004	0.000	7.357	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.024	-0.004	7.454	0.126	0.126	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.014	-0.012	5.637	-0.715	-0.715	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.030	0.003	2.631	-1.890	-0.422	0.397	-0.755	-1.110	0.006
49	A	49	LEU	0	-0.047	-0.032	5.241	0.429	0.487	-0.001	-0.002	-0.054	0.000
50	A	50	GLN	0	0.019	0.006	8.494	0.110	0.110	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.015	-0.008	7.784	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.002	-0.003	8.036	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.005	0.014	9.208	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.029	0.016	3.949	-0.360	-0.158	-0.001	-0.038	-0.162	0.000
55	A	55	CYS	0	-0.045	-0.016	8.827	0.131	0.131	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.046	0.026	10.192	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.030	-0.001	11.921	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.893	0.933	8.065	-0.659	-0.659	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.919	-0.940	12.379	0.081	0.081	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.948	0.960	12.396	-0.445	-0.445	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.049	0.012	14.484	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.829	0.941	15.843	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.048	0.024	13.334	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.024	0.008	11.263	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.950	0.978	11.815	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	-0.008	8.863	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.067	-0.038	12.268	0.022	0.022	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.006	0.000	13.830	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.007	-0.010	10.231	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.074	0.056	12.172	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.023	0.008	10.474	0.039	0.039	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.026	-0.025	11.680	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.050	0.022	13.778	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.008	-0.027	17.125	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.880	-0.929	20.003	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.883	-0.949	16.933	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.042	0.012	16.284	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.866	-0.931	19.353	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.882	0.927	21.912	0.027	0.027	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.044	-0.029	17.878	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.868	0.950	22.478	0.029	0.029	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.031	-0.014	21.533	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.037	0.009	21.515	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.010	0.004	23.236	0.002	0.002	0.000	0.000	0.000	0.000

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