FMO DATABASE

FMODB ID: 2JKQR

Calculation Name: 1R8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8O

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-586577.179997
FMO2-HF: Nuclear repulsion	550805.953125
FMO2-HF: Total energy	-35771.226872
FMO2-MP2: Total energy	-35874.176294

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:ARG)

Summations of interaction energy for fragment #1(A:1:ARG)

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.
-8.374	-5.339	3.87	-1.947	-4.958	-0.014

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.949 / q_NPA : 0.964

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	3	VAL	0	-0.054	-0.028	2.167	-6.417	-3.891	3.865	-1.852	-4.538	-0.014
4	A	4	ASP	-1	-0.757	-0.884	4.709	-31.782	-31.619	-0.001	-0.020	-0.142	0.000
5	A	5	THR	0	-0.031	-0.043	5.763	-5.036	-5.036	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.898	-0.917	7.996	-24.506	-24.506	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.039	-0.008	4.371	1.341	1.399	-0.001	-0.006	-0.051	0.000
8	A	8	LYS	1	0.853	0.914	5.227	25.553	25.553	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	0.003	5.603	-2.778	-2.778	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.031	0.021	6.513	3.182	3.182	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.826	-0.913	9.012	-18.620	-18.620	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.066	-0.034	12.272	0.195	0.195	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.849	-0.931	14.011	-13.622	-13.622	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.001	0.023	16.330	0.784	0.784	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.004	-0.017	14.601	0.781	0.781	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.819	-0.890	16.339	-14.533	-14.533	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.015	-0.009	11.125	-0.652	-0.652	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.053	0.028	14.537	0.921	0.921	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.027	-0.010	13.630	-1.709	-1.709	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.038	0.017	13.039	1.570	1.570	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.010	0.015	13.058	-1.615	-1.615	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.004	-0.012	10.130	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.052	-0.021	12.357	0.143	0.143	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.987	0.990	15.757	16.895	16.895	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.013	0.010	18.661	0.200	0.200	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.892	0.937	19.338	14.176	14.176	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.093	0.062	20.648	-0.403	-0.403	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.006	-0.007	19.617	-0.566	-0.566	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.009	-0.011	17.808	-0.352	-0.352	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.065	-0.025	17.476	0.978	0.978	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.029	0.013	20.148	0.050	0.050	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.009	23.788	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.011	-0.006	27.023	0.281	0.281	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.868	0.932	29.840	8.698	8.698	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.023	0.010	30.867	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.001	-0.009	33.426	0.146	0.146	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.024	0.012	36.950	0.210	0.210	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.823	-0.874	32.582	-9.884	-9.884	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.994	0.983	36.803	7.283	7.283	0.000	0.000	0.000	0.000
40	A	40	CYS	0	0.009	0.024	35.120	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.018	-0.024	31.027	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.024	0.015	30.357	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.019	-0.030	28.523	-0.288	-0.288	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.017	0.013	21.741	0.063	0.063	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.024	-0.008	23.994	0.121	0.121	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.039	-0.019	19.798	-0.335	-0.335	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.031	-0.017	22.034	0.923	0.923	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.005	-0.016	23.705	-0.274	-0.274	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.000	0.011	25.032	0.208	0.208	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.820	-0.925	21.168	-13.160	-13.160	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.022	-0.006	20.488	-0.644	-0.644	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.021	0.014	22.133	-0.255	-0.255	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.046	-0.002	17.726	-1.132	-1.132	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.002	0.005	18.773	-0.724	-0.724	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.040	-0.024	21.417	0.417	0.417	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.000	0.028	19.264	-0.862	-0.862	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.039	-0.035	16.539	0.661	0.661	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.787	0.884	17.321	14.109	14.109	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.003	-0.003	13.081	0.361	0.361	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.848	0.922	16.052	14.445	14.445	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.034	0.015	13.687	0.261	0.261	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	0.012	15.801	0.152	0.152	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.002	0.003	14.636	0.592	0.592	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.888	0.953	15.757	15.041	15.041	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.023	-0.018	11.705	0.623	0.623	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.933	0.943	13.204	19.393	19.393	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.006	0.006	8.600	0.396	0.396	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.011	0.014	8.860	1.091	1.091	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.005	-0.018	5.492	-2.364	-2.364	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.028	0.002	3.748	1.484	1.772	0.007	-0.069	-0.227	0.000
71	A	71	GLY	0	0.000	0.000	6.083	1.040	1.040	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.061	-0.001	9.077	2.036	2.036	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.016	0.007	11.003	-0.138	-0.138	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.027	-0.019	11.848	0.121	0.121	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.022	0.025	15.795	0.437	0.437	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.025	-0.025	15.145	-0.922	-0.922	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.839	-0.935	18.741	-12.157	-12.157	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.034	-0.026	21.190	-0.578	-0.578	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.016	0.000	21.713	0.600	0.600	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.892	-0.935	24.401	-11.812	-11.812	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.002	-0.031	26.417	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.006	-0.019	28.830	0.309	0.309	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.931	-0.966	32.475	-8.513	-8.513	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.003	0.004	30.846	0.040	0.040	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.017	-0.002	30.359	0.104	0.104	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.853	0.973	29.744	9.869	9.869	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.058	0.027	25.978	0.304	0.304	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.033	-0.021	26.412	0.140	0.140	0.000	0.000	0.000	0.000
89	A	90	MET	0	-0.045	-0.011	20.912	-0.613	-0.613	0.000	0.000	0.000	0.000
90	A	91	TRP	0	0.004	-0.006	17.683	0.115	0.115	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.032	-0.014	22.785	0.195	0.195	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.002	-0.004	22.963	-0.241	-0.241	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.886	0.951	25.700	10.661	10.661	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.022	0.008	29.144	-0.304	-0.304	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.002	0.008	30.936	0.039	0.039	0.000	0.000	0.000	0.000

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