FMO DATABASE

FMODB ID: 9Y5K2

Calculation Name: 1R7L-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q81EU2

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	105
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-771803.990042
FMO2-HF: Nuclear repulsion	730896.115214
FMO2-HF: Total energy	-40907.874828
FMO2-MP2: Total energy	-41027.260083

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:-7:ACE )

Summations of interaction energy for fragment #1(A:-7:ACE )

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.
1.308	2.327	0.007	-0.468	-0.558	-0.001

Interaction energy analysis for fragmet #1(A:-7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.001

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

Sort

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	-5	TYR	0	-0.014	-0.002	3.590	0.967	1.986	0.007	-0.468	-0.558	-0.001
4	A	-4	PHE	0	0.012	0.001	6.998	-0.015	-0.015	0.000	0.000	0.000	0.000
5	A	-3	GLN	0	0.000	0.008	10.754	0.137	0.137	0.000	0.000	0.000	0.000
6	A	-2	SER	0	0.022	0.003	13.778	0.008	0.008	0.000	0.000	0.000	0.000
7	A	-1	ASN	0	-0.022	-0.007	16.031	0.029	0.029	0.000	0.000	0.000	0.000
8	A	0	ALA	0	0.032	0.004	19.138	0.019	0.019	0.000	0.000	0.000	0.000
9	A	1	MET	0	-0.035	0.002	12.886	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	2	LYN	0	0.057	0.038	17.201	0.021	0.021	0.000	0.000	0.000	0.000
11	A	3	PRO	0	0.076	0.024	18.741	0.007	0.007	0.000	0.000	0.000	0.000
12	A	4	ARG	1	0.918	0.955	16.085	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	5	ASP	-1	-0.834	-0.929	14.514	0.028	0.028	0.000	0.000	0.000	0.000
14	A	6	ILE	0	-0.009	-0.007	15.109	0.015	0.015	0.000	0.000	0.000	0.000
15	A	7	ASN	0	-0.001	0.013	17.390	0.004	0.004	0.000	0.000	0.000	0.000
16	A	8	LYS	1	0.883	0.939	11.923	-0.190	-0.190	0.000	0.000	0.000	0.000
17	A	9	LEU	0	-0.016	-0.005	11.145	0.025	0.025	0.000	0.000	0.000	0.000
18	A	10	ILE	0	0.004	0.009	14.251	0.008	0.008	0.000	0.000	0.000	0.000
19	A	11	ALA	0	0.004	0.004	16.573	0.005	0.005	0.000	0.000	0.000	0.000
20	A	12	SER	0	-0.029	-0.014	12.824	0.006	0.006	0.000	0.000	0.000	0.000
21	A	13	LYS	1	0.927	0.960	11.015	0.005	0.005	0.000	0.000	0.000	0.000
22	A	14	ILE	0	-0.020	0.006	15.230	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	15	PHE	0	-0.053	-0.044	18.697	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	16	GLY	0	0.016	0.028	16.445	0.002	0.002	0.000	0.000	0.000	0.000
25	A	17	TYR	0	-0.044	-0.032	17.153	0.012	0.012	0.000	0.000	0.000	0.000
26	A	18	GLU	-1	-0.867	-0.938	13.376	0.421	0.421	0.000	0.000	0.000	0.000
27	A	19	ILE	0	-0.036	-0.031	12.231	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	20	LYS	1	0.921	0.964	12.283	-0.261	-0.261	0.000	0.000	0.000	0.000
29	A	21	ASP	-1	-0.926	-0.973	12.502	0.277	0.277	0.000	0.000	0.000	0.000
30	A	22	ASP	-1	-0.881	-0.929	13.720	0.158	0.158	0.000	0.000	0.000	0.000
31	A	23	ASN	0	-0.013	0.007	15.543	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	24	ILE	0	-0.002	-0.002	16.596	0.035	0.035	0.000	0.000	0.000	0.000
33	A	25	ILE	0	-0.050	-0.042	15.020	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	26	LYS	1	0.932	0.975	18.578	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	27	ASP	-1	-0.868	-0.950	21.308	0.145	0.145	0.000	0.000	0.000	0.000
36	A	28	GLY	0	0.039	0.030	18.560	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	29	ARG	1	0.887	0.931	19.575	-0.173	-0.173	0.000	0.000	0.000	0.000
38	A	30	TYR	0	-0.002	0.021	22.153	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	31	ARG	1	0.939	0.977	20.248	-0.150	-0.150	0.000	0.000	0.000	0.000
40	A	32	LEU	0	0.016	0.008	21.585	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	33	GLY	0	0.045	0.035	21.416	0.013	0.013	0.000	0.000	0.000	0.000
42	A	34	ILE	0	-0.017	-0.014	17.007	0.003	0.003	0.000	0.000	0.000	0.000
43	A	35	PRO	0	0.011	0.012	21.329	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	36	LEU	0	0.016	0.004	22.484	0.002	0.002	0.000	0.000	0.000	0.000
45	A	37	TYR	0	0.020	-0.003	20.247	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	38	SER	0	0.011	-0.037	22.100	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	39	GLN	0	-0.019	-0.019	23.888	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	40	ASN	0	0.034	0.025	27.241	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	41	ILE	0	0.037	-0.003	28.741	0.001	0.001	0.000	0.000	0.000	0.000
50	A	42	GLU	-1	-0.879	-0.935	31.049	0.030	0.030	0.000	0.000	0.000	0.000
51	A	43	SER	0	-0.033	-0.007	26.056	0.003	0.003	0.000	0.000	0.000	0.000
52	A	44	ALA	0	0.010	-0.007	26.126	0.003	0.003	0.000	0.000	0.000	0.000
53	A	45	TRP	0	0.038	0.008	27.209	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	46	GLN	0	0.033	0.024	26.216	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	47	VAL	0	-0.055	-0.032	23.093	0.003	0.003	0.000	0.000	0.000	0.000
56	A	48	VAL	0	-0.064	-0.033	25.427	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	49	GLU	-1	-0.942	-0.974	28.315	0.031	0.031	0.000	0.000	0.000	0.000
58	A	50	LYS	1	0.903	0.975	22.884	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	51	LEU	0	-0.077	-0.042	22.615	0.001	0.001	0.000	0.000	0.000	0.000
60	A	52	GLU	-1	-0.874	-0.934	25.477	0.043	0.043	0.000	0.000	0.000	0.000
61	A	53	TYR	0	-0.064	-0.035	22.672	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	54	ASP	-1	-0.843	-0.900	28.544	0.007	0.007	0.000	0.000	0.000	0.000
63	A	55	VAL	0	-0.017	-0.038	28.148	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	56	LYS	1	0.916	0.966	30.714	0.009	0.009	0.000	0.000	0.000	0.000
65	A	57	VAL	0	0.016	0.008	30.810	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	58	THR	0	0.015	0.011	33.044	0.002	0.002	0.000	0.000	0.000	0.000
67	A	59	LYS	1	0.928	0.965	34.625	0.005	0.005	0.000	0.000	0.000	0.000
68	A	60	THR	0	-0.034	-0.014	36.666	0.000	0.000	0.000	0.000	0.000	0.000
69	A	61	ASP	-1	-0.917	-0.968	38.497	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	62	LEU	0	-0.008	-0.003	37.516	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	63	LYS	1	0.897	0.961	34.893	0.025	0.025	0.000	0.000	0.000	0.000
72	A	64	PRO	0	-0.012	-0.017	30.162	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	65	LYS	1	0.962	0.992	32.882	0.011	0.011	0.000	0.000	0.000	0.000
74	A	66	TYR	0	-0.032	-0.020	31.167	0.003	0.003	0.000	0.000	0.000	0.000
75	A	67	GLN	0	0.006	-0.025	30.574	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	68	VAL	0	-0.019	-0.011	27.294	0.004	0.004	0.000	0.000	0.000	0.000
77	A	69	HIS	0	-0.041	-0.011	28.578	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	70	VAL	0	0.046	0.025	24.935	0.004	0.004	0.000	0.000	0.000	0.000
79	A	71	PHE	0	-0.019	-0.028	27.381	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	72	VAL	0	0.016	0.031	23.599	0.003	0.003	0.000	0.000	0.000	0.000
81	A	73	PRO	0	0.023	0.017	25.598	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	74	GLY	0	-0.005	0.001	27.285	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	75	GLY	0	0.025	0.010	27.914	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	76	VAL	0	-0.033	-0.012	28.275	0.004	0.004	0.000	0.000	0.000	0.000
85	A	77	LYS	1	0.899	0.962	21.746	0.051	0.051	0.000	0.000	0.000	0.000
86	A	78	MET	0	0.017	0.033	25.958	0.006	0.006	0.000	0.000	0.000	0.000
87	A	79	VAL	0	-0.054	-0.007	23.245	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	80	PHE	0	0.089	0.024	26.459	0.005	0.005	0.000	0.000	0.000	0.000
89	A	81	ALA	0	-0.047	-0.037	26.684	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	82	GLU	-1	-0.744	-0.888	28.313	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	83	THR	0	-0.039	-0.007	28.451	0.003	0.003	0.000	0.000	0.000	0.000
92	A	84	ALA	0	0.061	0.021	29.213	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	85	PRO	0	0.026	0.007	27.657	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	86	MET	0	0.038	0.032	22.443	0.001	0.001	0.000	0.000	0.000	0.000
95	A	87	ALA	0	-0.018	-0.017	24.292	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	88	ILE	0	0.034	0.024	25.403	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	89	CYS	0	-0.033	0.003	21.159	0.004	0.004	0.000	0.000	0.000	0.000
98	A	90	LYS	1	0.919	0.956	20.744	0.050	0.050	0.000	0.000	0.000	0.000
99	A	91	GLY	0	0.021	0.014	21.323	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	92	ALA	0	0.051	0.022	21.397	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	93	LEU	0	-0.019	-0.008	15.699	0.001	0.001	0.000	0.000	0.000	0.000
102	A	94	ALA	0	-0.014	-0.004	17.659	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	95	SER	0	-0.128	-0.076	19.985	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	96	VAL	0	0.015	0.017	15.746	0.006	0.006	0.000	0.000	0.000	0.000
105	A	97	NME	0	-0.046	-0.008	15.506	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:ACE )