FMO DATABASE

FMODB ID: K3LY3

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	OptH
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	-766520.475244
FMO2-HF: Nuclear repulsion	725783.52493
FMO2-HF: Total energy	-40736.950314
FMO2-MP2: Total energy	-40855.8007

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.
-0.513	2.874	-0.031	-1.867	-1.489	0.009

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 : 0.044 / q_NPA : 0.025

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	-4	PHE	0	0.005	-0.003	3.800	-1.895	1.492	-0.031	-1.867	-1.489	0.009
4	A	-3	GLN	0	0.001	0.009	6.471	-0.067	-0.067	0.000	0.000	0.000	0.000
5	A	-2	SER	0	0.022	0.003	10.191	0.106	0.106	0.000	0.000	0.000	0.000
6	A	-1	ASN	0	-0.021	-0.007	12.271	0.017	0.017	0.000	0.000	0.000	0.000
7	A	0	ALA	0	0.032	0.003	15.386	0.029	0.029	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.035	0.003	11.185	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	2	LYN	0	0.055	0.038	15.323	0.070	0.070	0.000	0.000	0.000	0.000
10	A	3	PRO	0	0.080	0.025	17.174	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	4	ARG	1	0.915	0.953	14.641	0.448	0.448	0.000	0.000	0.000	0.000
12	A	5	ASP	-1	-0.833	-0.928	13.000	-0.698	-0.698	0.000	0.000	0.000	0.000
13	A	6	ILE	0	-0.008	-0.006	14.113	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	7	ASN	0	-0.007	0.010	16.335	0.010	0.010	0.000	0.000	0.000	0.000
15	A	8	LYS	1	0.887	0.940	11.066	0.850	0.850	0.000	0.000	0.000	0.000
16	A	9	LEU	0	-0.018	-0.005	10.116	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	10	ILE	0	0.007	0.011	13.641	0.035	0.035	0.000	0.000	0.000	0.000
18	A	11	ALA	0	0.003	0.003	16.548	0.037	0.037	0.000	0.000	0.000	0.000
19	A	12	SER	0	-0.027	-0.014	12.818	0.005	0.005	0.000	0.000	0.000	0.000
20	A	13	LYS	1	0.923	0.959	9.967	0.896	0.896	0.000	0.000	0.000	0.000
21	A	14	ILE	0	-0.018	0.008	15.080	0.040	0.040	0.000	0.000	0.000	0.000
22	A	15	PHE	0	-0.052	-0.044	18.695	0.038	0.038	0.000	0.000	0.000	0.000
23	A	16	GLY	0	0.013	0.027	16.928	0.024	0.024	0.000	0.000	0.000	0.000
24	A	17	TYR	0	-0.042	-0.031	17.831	0.036	0.036	0.000	0.000	0.000	0.000
25	A	18	GLU	-1	-0.868	-0.938	14.579	-0.285	-0.285	0.000	0.000	0.000	0.000
26	A	19	ILE	0	-0.034	-0.031	12.666	0.019	0.019	0.000	0.000	0.000	0.000
27	A	20	LYS	1	0.920	0.964	13.072	0.180	0.180	0.000	0.000	0.000	0.000
28	A	21	ASP	-1	-0.926	-0.972	13.024	-0.276	-0.276	0.000	0.000	0.000	0.000
29	A	22	ASP	-1	-0.879	-0.928	13.422	-0.582	-0.582	0.000	0.000	0.000	0.000
30	A	23	ASN	0	-0.015	0.007	15.404	0.044	0.044	0.000	0.000	0.000	0.000
31	A	24	ILE	0	-0.002	-0.002	16.943	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	25	ILE	0	-0.051	-0.043	16.167	0.032	0.032	0.000	0.000	0.000	0.000
33	A	26	LYS	1	0.933	0.976	19.704	0.166	0.166	0.000	0.000	0.000	0.000
34	A	27	ASP	-1	-0.868	-0.951	22.444	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	28	GLY	0	0.040	0.029	20.066	0.014	0.014	0.000	0.000	0.000	0.000
36	A	29	ARG	1	0.887	0.932	21.109	0.074	0.074	0.000	0.000	0.000	0.000
37	A	30	TYR	0	-0.002	0.022	23.419	0.001	0.001	0.000	0.000	0.000	0.000
38	A	31	ARG	1	0.940	0.978	21.002	0.151	0.151	0.000	0.000	0.000	0.000
39	A	32	LEU	0	0.013	0.007	22.029	0.018	0.018	0.000	0.000	0.000	0.000
40	A	33	GLY	0	0.045	0.034	21.598	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	34	ILE	0	-0.015	-0.013	16.839	0.000	0.000	0.000	0.000	0.000	0.000
42	A	35	PRO	0	0.010	0.012	21.151	0.007	0.007	0.000	0.000	0.000	0.000
43	A	36	LEU	0	0.013	0.003	22.024	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	37	TYR	0	0.026	-0.001	20.030	0.010	0.010	0.000	0.000	0.000	0.000
45	A	38	SER	0	0.010	-0.037	21.105	0.015	0.015	0.000	0.000	0.000	0.000
46	A	39	GLN	0	-0.018	-0.019	22.704	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	40	ASN	0	0.033	0.026	26.198	0.018	0.018	0.000	0.000	0.000	0.000
48	A	41	ILE	0	0.037	-0.002	28.001	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	42	GLU	-1	-0.882	-0.937	30.381	-0.121	-0.121	0.000	0.000	0.000	0.000
50	A	43	SER	0	-0.034	-0.007	25.612	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	44	ALA	0	0.014	-0.006	25.450	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	45	TRP	0	0.033	0.006	26.528	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	46	GLN	0	0.030	0.023	26.144	0.009	0.009	0.000	0.000	0.000	0.000
54	A	47	VAL	0	-0.050	-0.030	22.609	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	48	VAL	0	-0.065	-0.034	24.953	0.001	0.001	0.000	0.000	0.000	0.000
56	A	49	GLU	-1	-0.941	-0.974	27.723	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	50	LYS	1	0.904	0.976	23.050	0.168	0.168	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.075	-0.042	22.000	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	52	GLU	-1	-0.878	-0.936	25.174	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	53	TYR	0	-0.063	-0.034	22.190	0.015	0.015	0.000	0.000	0.000	0.000
61	A	54	ASP	-1	-0.844	-0.901	27.995	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	55	VAL	0	-0.021	-0.040	27.377	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	56	LYS	1	0.918	0.967	29.840	0.094	0.094	0.000	0.000	0.000	0.000
64	A	57	VAL	0	0.015	0.007	29.742	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	58	THR	0	0.016	0.012	31.887	0.010	0.010	0.000	0.000	0.000	0.000
66	A	59	LYS	1	0.928	0.965	33.108	0.078	0.078	0.000	0.000	0.000	0.000
67	A	60	THR	0	-0.033	-0.013	34.569	0.008	0.008	0.000	0.000	0.000	0.000
68	A	61	ASP	-1	-0.917	-0.968	36.447	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	62	LEU	0	-0.008	-0.003	34.929	0.003	0.003	0.000	0.000	0.000	0.000
70	A	63	LYS	1	0.899	0.962	31.734	0.103	0.103	0.000	0.000	0.000	0.000
71	A	64	PRO	0	-0.015	-0.017	27.381	0.002	0.002	0.000	0.000	0.000	0.000
72	A	65	LYS	1	0.965	0.992	30.121	0.110	0.110	0.000	0.000	0.000	0.000
73	A	66	TYR	0	-0.032	-0.021	29.499	0.008	0.008	0.000	0.000	0.000	0.000
74	A	67	GLN	0	0.003	-0.025	28.821	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	68	VAL	0	-0.020	-0.011	26.144	0.005	0.005	0.000	0.000	0.000	0.000
76	A	69	HIS	0	-0.038	-0.010	27.117	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	70	VAL	0	0.048	0.026	24.082	0.001	0.001	0.000	0.000	0.000	0.000
78	A	71	PHE	0	-0.025	-0.030	26.329	0.001	0.001	0.000	0.000	0.000	0.000
79	A	72	VAL	0	0.022	0.034	22.694	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	73	PRO	0	0.019	0.015	24.989	0.009	0.009	0.000	0.000	0.000	0.000
81	A	74	GLY	0	-0.005	0.001	26.498	0.000	0.000	0.000	0.000	0.000	0.000
82	A	75	GLY	0	0.025	0.009	26.680	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	76	VAL	0	-0.032	-0.012	27.046	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.900	0.962	20.010	0.160	0.160	0.000	0.000	0.000	0.000
85	A	78	MET	0	0.019	0.033	24.141	0.004	0.004	0.000	0.000	0.000	0.000
86	A	79	VAL	0	-0.057	-0.008	21.595	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	80	PHE	0	0.088	0.025	24.477	0.013	0.013	0.000	0.000	0.000	0.000
88	A	81	ALA	0	-0.047	-0.037	24.487	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	82	GLU	-1	-0.742	-0.888	26.173	-0.121	-0.121	0.000	0.000	0.000	0.000
90	A	83	THR	0	-0.040	-0.007	27.074	0.008	0.008	0.000	0.000	0.000	0.000
91	A	84	ALA	0	0.064	0.023	27.764	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	85	PRO	0	0.030	0.008	26.700	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	86	MET	0	0.028	0.029	21.001	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	87	ALA	0	-0.021	-0.017	22.965	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	88	ILE	0	0.040	0.025	24.401	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	89	CYS	0	-0.035	0.002	20.130	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	90	LYS	1	0.917	0.956	19.411	0.227	0.227	0.000	0.000	0.000	0.000
98	A	91	GLY	0	0.022	0.014	20.017	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	92	ALA	0	0.050	0.022	20.544	0.003	0.003	0.000	0.000	0.000	0.000
100	A	93	LEU	0	-0.030	-0.016	14.776	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	94	ALA	0	-0.021	-0.002	16.564	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	95	SER	0	-0.125	-0.067	18.734	0.026	0.026	0.000	0.000	0.000	0.000
103	A	96	VAL	0	-0.008	0.011	14.947	0.013	0.013	0.000	0.000	0.000	0.000

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