FMO DATABASE

FMODB ID: KR1V3

Calculation Name: 4HN7-A-Xray313

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	85
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-577267.018809
FMO2-HF: Nuclear repulsion	542435.862713
FMO2-HF: Total energy	-34831.156097
FMO2-MP2: Total energy	-34927.422901

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.
-10.192	-1.748	3.085	-3.855	-7.674	-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 : -0.013 / 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	-0.039	-0.006	2.858	-3.785	1.125	1.137	-1.972	-4.075	-0.008
4	A	4	LEU	0	0.042	0.016	5.133	0.149	0.181	0.000	-0.004	-0.028	0.000
5	A	5	VAL	0	-0.007	-0.009	8.594	0.086	0.086	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.930	0.956	11.296	0.110	0.110	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.893	0.952	13.417	0.060	0.060	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.004	0.002	15.151	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	81	CYS	0	-0.007	-0.018	17.529	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.007	-0.001	19.818	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.141	0.057	22.454	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.906	0.977	24.614	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.051	0.012	27.925	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.900	-0.938	23.467	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.038	-0.060	21.235	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.847	0.941	19.249	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.016	0.028	16.744	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.019	0.007	16.362	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.059	-0.034	12.204	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.045	-0.001	12.626	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.011	0.007	7.464	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.048	7.578	0.065	0.065	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.779	-0.884	3.276	-2.350	-1.105	1.161	-0.920	-1.486	-0.004
24	A	24	ALA	0	0.004	0.008	4.910	-0.376	-0.376	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.068	0.028	6.329	-0.180	-0.180	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.092	-0.047	7.336	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.038	-0.009	5.714	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.023	-0.001	2.619	-0.702	-0.132	0.384	-0.173	-0.781	-0.001
29	A	29	LYS	1	0.949	0.959	6.503	0.288	0.288	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.019	0.001	7.012	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.032	-0.009	9.920	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.011	-0.016	10.357	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.834	-0.889	12.502	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.020	-0.017	12.052	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.921	0.957	14.888	0.063	0.063	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.030	-0.016	16.073	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.853	-0.917	17.814	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.032	-0.025	17.919	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.001	0.001	18.712	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.019	0.023	13.760	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.887	0.948	16.360	0.068	0.068	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.025	-0.033	15.061	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.015	-0.014	14.032	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.786	-0.880	13.116	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.003	-0.001	7.357	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.023	-0.004	7.454	0.119	0.119	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.015	-0.012	5.637	-0.706	-0.706	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.027	0.004	2.624	-1.856	-0.417	0.403	-0.743	-1.099	0.006
49	A	49	LEU	0	-0.051	-0.032	5.235	0.454	0.503	0.000	-0.003	-0.046	0.000
50	A	50	GLN	0	0.020	0.005	8.490	0.108	0.108	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.017	-0.008	7.782	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.002	-0.003	8.037	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.005	0.014	9.207	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	0.017	3.947	-0.364	-0.165	0.000	-0.040	-0.159	0.000
55	A	55	CYS	0	-0.048	-0.017	8.823	0.132	0.132	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.052	0.028	10.187	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.029	-0.001	11.921	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.890	0.933	8.064	-0.690	-0.690	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.918	-0.941	12.379	0.088	0.088	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.948	0.960	12.389	-0.458	-0.458	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.049	0.012	14.477	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.826	0.940	15.837	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.047	0.024	13.329	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.029	0.009	11.261	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.950	0.978	11.813	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.009	-0.007	8.863	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.071	-0.039	12.268	0.023	0.023	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.006	0.001	13.830	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.003	-0.008	10.231	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.070	0.052	12.172	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.025	0.008	10.473	0.039	0.039	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.027	-0.024	11.680	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.049	0.021	13.778	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.007	-0.027	17.125	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.879	-0.929	20.003	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.882	-0.949	16.933	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.041	0.012	16.284	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.866	-0.930	19.353	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.885	0.928	21.912	0.032	0.032	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.045	-0.029	17.878	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.878	0.953	22.478	0.032	0.032	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.029	-0.016	21.533	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.035	0.006	21.514	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.003	0.002	23.236	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	NME	0	-0.013	0.006	26.618	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 )