FMO DATABASE

FMODB ID: 66V5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-573512.787669
FMO2-HF: Nuclear repulsion	538699.200292
FMO2-HF: Total energy	-34813.587377
FMO2-MP2: Total energy	-34909.734869

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.
-4.108	4.094	4.281	-4.414	-8.068	-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 : 0.038 / q_NPA : 0.021

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	-0.033	-0.011	3.011	-4.088	0.801	0.813	-2.149	-3.552	0.000
4	A	4	LEU	0	0.015	0.008	5.602	0.279	0.279	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.012	0.000	9.117	0.119	0.119	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.930	0.953	10.931	0.629	0.629	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.836	0.923	13.676	0.290	0.290	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.011	-0.006	15.197	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.023	-0.021	17.705	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	CYS	0	0.004	0.006	19.704	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.075	0.024	22.399	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.952	0.971	24.866	0.095	0.095	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.029	-0.010	27.897	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.813	-0.857	24.036	-0.147	-0.147	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.038	-0.031	22.136	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.885	0.904	19.182	0.118	0.118	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.039	-0.014	16.752	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.013	0.012	16.211	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.021	-0.015	11.968	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.078	-0.023	12.413	0.057	0.057	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.020	0.011	7.642	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	-0.025	6.831	0.314	0.314	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.728	-0.852	2.394	-4.930	-3.880	2.331	-1.325	-2.055	-0.009
24	A	24	ALA	0	0.016	0.001	4.028	0.423	0.597	0.000	-0.034	-0.140	0.000
25	A	25	GLY	0	-0.004	-0.011	6.115	0.185	0.185	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.050	-0.009	6.569	0.250	0.250	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.026	0.007	5.144	0.280	0.280	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.015	0.006	2.263	-0.232	0.372	0.992	-0.310	-1.287	0.000
29	A	29	LYS	1	0.878	0.919	5.257	0.144	0.158	-0.001	0.000	-0.013	0.000
30	A	30	MET	0	0.004	0.016	6.858	0.299	0.299	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.026	-0.011	9.640	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.002	-0.002	9.844	0.080	0.080	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.840	-0.870	11.962	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.003	-0.015	11.758	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.791	0.893	14.769	0.324	0.324	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.006	-0.028	16.232	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.785	-0.882	18.181	-0.228	-0.228	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.009	0.012	18.625	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.001	0.003	19.430	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.018	0.018	13.830	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.930	0.963	16.799	0.373	0.373	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.037	-0.030	15.683	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.016	-0.013	14.774	0.056	0.056	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.797	-0.866	13.600	-0.658	-0.658	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.019	-0.010	7.676	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.023	-0.006	8.047	0.179	0.179	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.026	-0.031	6.396	-0.790	-0.790	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.013	-0.002	2.675	-0.070	0.733	0.130	-0.333	-0.600	0.002
49	A	49	LEU	0	-0.085	-0.053	5.902	0.484	0.484	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.007	-0.002	8.707	0.224	0.224	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.033	0.011	8.225	-0.272	-0.272	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.012	0.019	8.303	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.032	-0.001	9.264	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.016	-0.008	2.960	0.389	1.057	0.016	-0.263	-0.421	0.000
55	A	55	CYS	0	-0.077	-0.030	9.280	0.329	0.329	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.054	0.027	10.900	-0.224	-0.224	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.003	-0.024	12.703	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.851	0.910	8.212	1.213	1.213	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.832	-0.901	12.534	-0.377	-0.377	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.950	0.960	11.028	0.731	0.731	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.019	0.013	14.671	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.784	0.901	16.267	0.502	0.502	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.044	0.026	13.927	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.007	0.015	11.433	0.061	0.061	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.957	0.979	12.137	0.186	0.186	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.005	-0.003	8.744	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.082	-0.037	12.194	0.051	0.051	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.001	-0.021	14.106	0.067	0.067	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.007	-0.020	10.172	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.014	0.010	12.216	0.096	0.096	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.030	0.007	10.394	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.049	-0.045	10.928	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.030	0.017	12.938	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.010	-0.011	16.399	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.846	-0.926	19.315	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.807	-0.864	16.433	0.069	0.069	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.068	0.019	16.543	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.838	-0.900	18.903	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.827	0.883	20.702	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.010	-0.001	17.411	0.013	0.013	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.821	0.902	22.300	0.054	0.054	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.013	0.008	21.767	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.029	0.009	21.096	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.024	-0.018	23.095	-0.005	-0.005	0.000	0.000	0.000	0.000

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