FMO DATABASE

FMODB ID: 43V2N

Calculation Name: 1R7L-A-Xray372

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: 2023-06-20

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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-766785.197228
FMO2-HF: Nuclear repulsion	726047.437769
FMO2-HF: Total energy	-40737.759459
FMO2-MP2: Total energy	-40856.549048

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:-6:LEU)

Summations of interaction energy for fragment #1(A:-6:LEU)

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.
-0.352	2.892	-0.03	-1.788	-1.426	0.008

Interaction energy analysis for fragmet #1(A:-6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.020

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	-4	PHE	0	0.010	0.000	3.800	-1.674	1.570	-0.030	-1.788	-1.426	0.008
4	A	-3	GLN	0	0.011	0.013	6.550	-0.118	-0.118	0.000	0.000	0.000	0.000
5	A	-2	SER	0	0.008	0.000	10.266	0.114	0.114	0.000	0.000	0.000	0.000
6	A	-1	ASN	0	-0.018	-0.009	12.389	0.022	0.022	0.000	0.000	0.000	0.000
7	A	0	ALA	0	0.023	0.001	15.506	0.030	0.030	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.026	0.006	11.277	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	2	LYN	0	0.064	0.035	15.019	0.065	0.065	0.000	0.000	0.000	0.000
10	A	3	PRO	0	0.066	0.023	17.166	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	4	ARG	1	0.853	0.925	14.177	0.502	0.502	0.000	0.000	0.000	0.000
12	A	5	ASP	-1	-0.797	-0.917	12.840	-0.706	-0.706	0.000	0.000	0.000	0.000
13	A	6	ILE	0	0.013	0.012	14.104	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	7	ASN	0	0.001	0.007	16.346	0.010	0.010	0.000	0.000	0.000	0.000
15	A	8	LYS	1	0.835	0.932	12.032	0.772	0.772	0.000	0.000	0.000	0.000
16	A	9	LEU	0	-0.012	0.002	10.028	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	10	ILE	0	-0.014	0.002	13.652	0.036	0.036	0.000	0.000	0.000	0.000
18	A	11	ALA	0	0.014	0.010	16.651	0.036	0.036	0.000	0.000	0.000	0.000
19	A	12	SER	0	-0.020	-0.012	12.933	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	13	LYS	1	0.916	0.953	9.853	0.922	0.922	0.000	0.000	0.000	0.000
21	A	14	ILE	0	-0.031	-0.008	15.087	0.041	0.041	0.000	0.000	0.000	0.000
22	A	15	PHE	0	-0.022	-0.024	18.699	0.037	0.037	0.000	0.000	0.000	0.000
23	A	16	GLY	0	0.012	0.027	16.935	0.024	0.024	0.000	0.000	0.000	0.000
24	A	17	TYR	0	-0.045	-0.035	17.838	0.034	0.034	0.000	0.000	0.000	0.000
25	A	18	GLU	-1	-0.862	-0.928	14.603	-0.293	-0.293	0.000	0.000	0.000	0.000
26	A	19	ILE	0	-0.042	-0.040	12.712	0.022	0.022	0.000	0.000	0.000	0.000
27	A	20	LYS	1	0.884	0.927	13.066	0.198	0.198	0.000	0.000	0.000	0.000
28	A	21	ASP	-1	-0.853	-0.920	12.995	-0.281	-0.281	0.000	0.000	0.000	0.000
29	A	22	ASP	-1	-0.833	-0.919	13.187	-0.603	-0.603	0.000	0.000	0.000	0.000
30	A	23	ASN	0	-0.066	-0.020	15.399	0.067	0.067	0.000	0.000	0.000	0.000
31	A	24	ILE	0	0.009	0.006	16.937	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	25	ILE	0	-0.051	-0.043	16.694	0.032	0.032	0.000	0.000	0.000	0.000
33	A	26	LYS	1	0.934	0.981	19.713	0.174	0.174	0.000	0.000	0.000	0.000
34	A	27	ASP	-1	-0.847	-0.948	22.452	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	28	GLY	0	0.040	0.033	20.074	0.015	0.015	0.000	0.000	0.000	0.000
36	A	29	ARG	1	0.877	0.929	21.115	0.080	0.080	0.000	0.000	0.000	0.000
37	A	30	TYR	0	-0.014	0.014	23.416	0.003	0.003	0.000	0.000	0.000	0.000
38	A	31	ARG	1	0.960	0.985	21.195	0.152	0.152	0.000	0.000	0.000	0.000
39	A	32	LEU	0	0.006	0.009	22.022	0.019	0.019	0.000	0.000	0.000	0.000
40	A	33	GLY	0	0.047	0.034	21.592	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	34	ILE	0	-0.019	-0.018	16.872	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	35	PRO	0	0.024	0.019	21.143	0.006	0.006	0.000	0.000	0.000	0.000
43	A	36	LEU	0	0.008	0.002	22.015	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	37	TYR	0	0.034	0.003	20.293	0.010	0.010	0.000	0.000	0.000	0.000
45	A	38	SER	0	0.010	-0.033	21.145	0.016	0.016	0.000	0.000	0.000	0.000
46	A	39	GLN	0	-0.020	-0.023	23.095	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	40	ASN	0	0.020	0.022	26.189	0.017	0.017	0.000	0.000	0.000	0.000
48	A	41	ILE	0	0.041	0.001	28.013	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	42	GLU	-1	-0.891	-0.937	30.391	-0.126	-0.126	0.000	0.000	0.000	0.000
50	A	43	SER	0	-0.010	-0.005	25.686	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	44	ALA	0	0.001	-0.005	25.457	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	45	TRP	0	0.008	-0.003	26.538	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	46	GLN	0	0.028	0.019	26.199	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	47	VAL	0	-0.041	-0.028	22.247	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	48	VAL	0	-0.073	-0.036	24.962	0.000	0.000	0.000	0.000	0.000	0.000
56	A	49	GLU	-1	-0.916	-0.957	27.731	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	50	LYS	1	0.816	0.924	23.097	0.170	0.170	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.073	-0.031	21.984	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	52	GLU	-1	-0.808	-0.911	25.013	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	53	TYR	0	-0.060	-0.028	21.807	0.017	0.017	0.000	0.000	0.000	0.000
61	A	54	ASP	-1	-0.846	-0.902	28.000	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	55	VAL	0	-0.032	-0.047	27.262	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	56	LYS	1	0.889	0.959	29.846	0.100	0.100	0.000	0.000	0.000	0.000
64	A	57	VAL	0	0.029	0.010	29.730	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	58	THR	0	0.008	0.010	31.895	0.011	0.011	0.000	0.000	0.000	0.000
66	A	59	LYS	1	0.775	0.892	33.108	0.079	0.079	0.000	0.000	0.000	0.000
67	A	60	THR	0	-0.002	-0.017	34.653	0.008	0.008	0.000	0.000	0.000	0.000
68	A	61	ASP	-1	-0.815	-0.912	36.588	-0.087	-0.087	0.000	0.000	0.000	0.000
69	A	62	LEU	0	0.016	0.018	35.134	0.003	0.003	0.000	0.000	0.000	0.000
70	A	63	LYS	1	0.836	0.911	31.870	0.110	0.110	0.000	0.000	0.000	0.000
71	A	64	PRO	0	-0.020	-0.024	27.356	0.002	0.002	0.000	0.000	0.000	0.000
72	A	65	LYS	1	0.969	0.993	30.252	0.110	0.110	0.000	0.000	0.000	0.000
73	A	66	TYR	0	-0.014	-0.010	29.503	0.008	0.008	0.000	0.000	0.000	0.000
74	A	67	GLN	0	0.005	-0.018	28.816	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	68	VAL	0	-0.021	-0.011	26.256	0.005	0.005	0.000	0.000	0.000	0.000
76	A	69	HIS	0	-0.016	-0.002	27.140	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	70	VAL	0	0.034	0.023	24.089	0.001	0.001	0.000	0.000	0.000	0.000
78	A	71	PHE	0	0.000	-0.017	26.333	0.001	0.001	0.000	0.000	0.000	0.000
79	A	72	VAL	0	0.022	0.030	22.595	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	73	PRO	0	0.020	0.009	25.042	0.009	0.009	0.000	0.000	0.000	0.000
81	A	74	GLY	0	-0.014	0.002	26.511	0.000	0.000	0.000	0.000	0.000	0.000
82	A	75	GLY	0	0.031	0.014	26.694	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	76	VAL	0	-0.045	-0.018	27.060	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.883	0.949	19.300	0.192	0.192	0.000	0.000	0.000	0.000
85	A	78	MET	0	0.006	0.020	24.171	0.004	0.004	0.000	0.000	0.000	0.000
86	A	79	VAL	0	-0.048	-0.008	21.522	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	80	PHE	0	0.094	0.030	24.508	0.013	0.013	0.000	0.000	0.000	0.000
88	A	81	ALA	0	-0.033	-0.025	24.595	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	82	GLU	-1	-0.713	-0.849	26.312	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	83	THR	0	-0.029	-0.005	27.182	0.007	0.007	0.000	0.000	0.000	0.000
91	A	84	ALA	0	0.076	0.029	27.764	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	85	PRO	0	0.027	0.010	26.629	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	86	MET	0	0.024	0.026	21.041	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	87	ALA	0	-0.024	-0.015	22.965	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	88	ILE	0	0.038	0.021	24.410	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	89	CYS	0	-0.037	0.002	20.169	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	90	LYS	1	0.915	0.943	19.204	0.232	0.232	0.000	0.000	0.000	0.000
98	A	91	GLY	0	0.027	0.018	20.024	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	92	ALA	0	0.041	0.019	20.585	0.002	0.002	0.000	0.000	0.000	0.000
100	A	93	LEU	0	-0.007	-0.008	14.757	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	94	ALA	0	-0.016	0.000	16.569	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	95	SER	0	-0.112	-0.059	18.739	0.026	0.026	0.000	0.000	0.000	0.000
103	A	96	VAL	0	-0.022	0.009	15.238	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:LEU)