FMO DATABASE

FMODB ID: 223GR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-574845.676745
FMO2-HF: Nuclear repulsion	540032.665487
FMO2-HF: Total energy	-34813.011258
FMO2-MP2: Total energy	-34909.083485

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.
-6.122	2.842	4.106	-4.56	-8.509	-0.001

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 : 0.021 / q_NPA : 0.011

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	-0.042	-0.008	2.666	-4.355	1.316	1.191	-2.499	-4.362	0.001
4	A	4	LEU	0	0.038	0.013	5.241	0.040	0.069	-0.001	-0.002	-0.025	0.000
5	A	5	VAL	0	0.002	-0.010	8.689	0.182	0.182	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.935	0.956	11.149	0.352	0.352	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.852	0.935	13.492	0.106	0.106	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.018	0.008	15.236	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.032	-0.031	17.622	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.001	0.008	19.912	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.083	0.032	22.551	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.968	0.990	24.579	0.033	0.033	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.023	0.000	27.983	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.854	-0.897	23.547	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.038	-0.038	21.699	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.854	0.910	19.213	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.057	-0.007	16.850	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.034	0.018	16.333	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.056	-0.033	12.401	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.047	0.000	12.676	0.062	0.062	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.003	0.006	7.573	-0.115	-0.115	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	-0.035	7.592	0.203	0.203	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.761	-0.866	2.737	-4.744	-2.959	0.528	-0.868	-1.445	-0.008
24	A	24	ALA	0	-0.018	-0.005	4.845	0.047	0.148	-0.001	-0.009	-0.091	0.000
25	A	25	GLY	0	0.066	0.028	5.528	-0.227	-0.227	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.067	-0.030	6.265	0.231	0.231	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.019	-0.003	5.363	0.256	0.256	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.011	-0.004	2.273	-0.210	0.111	0.880	-0.232	-0.969	-0.001
29	A	29	LYS	1	0.892	0.926	6.201	0.211	0.211	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.016	0.009	7.037	0.141	0.141	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.035	-0.017	10.105	-0.179	-0.179	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.007	-0.014	10.312	0.089	0.089	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.823	-0.889	12.473	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.023	-0.020	11.944	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.867	0.933	14.847	0.178	0.178	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.028	-0.038	16.134	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.799	-0.898	17.960	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.002	0.003	18.107	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.006	0.003	18.884	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.020	0.019	13.347	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.895	0.950	16.445	0.258	0.258	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.006	-0.024	15.176	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.035	-0.021	14.129	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.768	-0.844	13.127	-0.491	-0.491	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.029	-0.015	7.349	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.024	0.001	7.639	0.157	0.157	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.001	-0.041	5.548	-0.727	-0.727	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.037	-0.007	2.128	-0.150	0.549	1.508	-0.853	-1.354	0.007
49	A	49	LEU	0	-0.064	-0.043	5.406	0.364	0.364	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.026	0.002	8.605	0.198	0.198	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.008	0.003	7.887	-0.205	-0.205	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.004	0.002	8.066	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.008	0.016	9.333	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.019	0.008	3.342	0.582	0.940	0.001	-0.097	-0.263	0.000
55	A	55	CYS	0	-0.056	-0.017	9.030	0.274	0.274	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.061	0.027	10.356	-0.223	-0.223	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.000	-0.032	11.890	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.850	0.917	7.668	1.093	1.093	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.830	-0.899	12.004	-0.287	-0.287	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.947	0.964	11.152	0.552	0.552	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.044	0.010	14.255	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.765	0.904	15.862	0.388	0.388	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.034	0.021	13.559	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.007	0.009	11.226	0.053	0.053	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.962	0.985	11.960	0.042	0.042	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.027	-0.015	8.768	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.052	-0.029	12.225	0.040	0.040	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.002	0.003	13.816	0.055	0.055	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.024	-0.021	10.161	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.052	0.053	12.146	0.056	0.056	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.068	0.017	10.508	0.046	0.046	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.051	-0.038	11.630	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.036	0.020	13.658	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.014	-0.019	16.972	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.868	-0.924	19.788	0.040	0.040	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.829	-0.903	17.096	0.160	0.160	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.098	0.033	16.542	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.841	-0.897	19.458	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.819	0.872	21.275	-0.119	-0.119	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.015	-0.011	17.914	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.823	0.909	22.522	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.019	-0.007	21.630	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.034	0.013	21.438	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.019	-0.002	23.205	-0.008	-0.008	0.000	0.000	0.000	0.000

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