FMO DATABASE

FMODB ID: 2JN6R

Calculation Name: 2O71-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O71

Chain ID: A

ChEMBL ID:

UniProt ID: P78560

Base Structure: X-ray

Registration Date: 2023-06-22

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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-679095.169336
FMO2-HF: Nuclear repulsion	642361.330212
FMO2-HF: Total energy	-36733.839124
FMO2-MP2: Total energy	-36841.31838

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:109:HIS)

Summations of interaction energy for fragment #1(A:109:HIS)

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.
-6.595	-3.296	0.028	-1.227	-2.1	0.002

Interaction energy analysis for fragmet #1(A:109:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.011

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	111	LEU	0	0.044	0.021	3.445	-3.444	-1.500	0.010	-0.830	-1.124	0.002
4	A	112	ASN	0	-0.034	-0.014	3.463	-2.108	-1.029	0.019	-0.357	-0.741	0.000
5	A	113	SER	0	-0.029	-0.018	4.513	-0.558	-0.282	-0.001	-0.040	-0.235	0.000
6	A	114	SER	0	0.020	-0.003	6.631	0.002	0.002	0.000	0.000	0.000	0.000
7	A	115	PRO	0	-0.035	0.010	9.299	-0.252	-0.252	0.000	0.000	0.000	0.000
8	A	116	SER	0	0.062	-0.005	11.019	0.014	0.014	0.000	0.000	0.000	0.000
9	A	117	ASP	-1	-0.761	-0.880	12.549	-0.322	-0.322	0.000	0.000	0.000	0.000
10	A	118	ARG	1	0.861	0.939	14.771	0.358	0.358	0.000	0.000	0.000	0.000
11	A	119	GLN	0	0.099	0.073	9.054	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	120	ILE	0	-0.008	0.007	14.696	0.097	0.097	0.000	0.000	0.000	0.000
13	A	121	ASN	0	-0.037	-0.035	17.313	0.065	0.065	0.000	0.000	0.000	0.000
14	A	122	GLN	0	-0.058	-0.034	14.577	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	123	LEU	0	0.029	0.009	16.445	0.036	0.036	0.000	0.000	0.000	0.000
16	A	124	ALA	0	-0.007	-0.012	19.045	0.020	0.020	0.000	0.000	0.000	0.000
17	A	125	GLN	0	-0.040	-0.013	21.602	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	126	ARG	1	0.849	0.922	18.369	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	127	LEU	0	-0.015	0.016	20.477	0.029	0.029	0.000	0.000	0.000	0.000
20	A	128	GLY	0	0.048	0.027	23.321	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	129	PRO	0	-0.019	-0.029	26.265	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	130	GLU	-1	-0.754	-0.879	23.424	0.124	0.124	0.000	0.000	0.000	0.000
23	A	131	TRP	0	0.014	-0.008	23.287	0.013	0.013	0.000	0.000	0.000	0.000
24	A	132	GLU	-1	-0.808	-0.880	24.070	0.055	0.055	0.000	0.000	0.000	0.000
25	A	133	PRO	0	0.031	-0.001	25.458	0.005	0.005	0.000	0.000	0.000	0.000
26	A	134	MET	0	0.014	0.045	16.979	0.005	0.005	0.000	0.000	0.000	0.000
27	A	135	VAL	0	0.008	-0.005	21.162	0.017	0.017	0.000	0.000	0.000	0.000
28	A	136	LEU	0	-0.057	-0.016	22.444	0.000	0.000	0.000	0.000	0.000	0.000
29	A	137	SER	0	-0.077	-0.048	20.729	0.017	0.017	0.000	0.000	0.000	0.000
30	A	138	LEU	0	-0.026	-0.010	16.386	0.028	0.028	0.000	0.000	0.000	0.000
31	A	139	GLY	0	0.018	0.017	19.776	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	140	LEU	0	-0.091	-0.051	22.513	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	141	SER	0	-0.004	-0.024	24.988	0.007	0.007	0.000	0.000	0.000	0.000
34	A	142	GLN	0	0.118	0.028	28.696	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	143	THR	0	0.006	0.003	31.244	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	144	ASP	-1	-0.793	-0.860	27.334	0.026	0.026	0.000	0.000	0.000	0.000
37	A	145	ILE	0	0.054	0.046	27.010	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	146	TYR	0	-0.007	0.000	29.545	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	147	ARG	1	0.898	0.949	30.124	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	148	CYS	0	-0.052	-0.011	27.175	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	149	LYS	1	0.824	0.882	29.567	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	150	ALA	0	-0.028	-0.015	32.675	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	151	ASN	0	-0.054	-0.043	29.407	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	152	HIS	0	-0.059	-0.031	28.355	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	153	PRO	0	0.016	0.013	32.825	0.004	0.004	0.000	0.000	0.000	0.000
46	A	154	HIS	0	0.004	0.004	35.663	0.007	0.007	0.000	0.000	0.000	0.000
47	A	155	ASN	0	-0.004	-0.010	29.199	0.004	0.004	0.000	0.000	0.000	0.000
48	A	156	VAL	0	0.083	0.033	29.443	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	157	GLN	0	0.025	0.026	25.013	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	158	SER	0	0.033	0.000	25.755	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	159	GLN	0	-0.034	-0.001	26.567	0.007	0.007	0.000	0.000	0.000	0.000
52	A	160	VAL	0	0.021	0.019	22.896	0.005	0.005	0.000	0.000	0.000	0.000
53	A	161	VAL	0	0.003	-0.010	21.203	0.005	0.005	0.000	0.000	0.000	0.000
54	A	162	GLU	-1	-0.775	-0.852	21.815	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	163	ALA	0	0.032	0.012	23.058	0.001	0.001	0.000	0.000	0.000	0.000
56	A	164	PHE	0	0.058	0.004	18.403	0.015	0.015	0.000	0.000	0.000	0.000
57	A	165	ILE	0	0.000	0.003	18.517	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	166	ARG	1	0.813	0.886	19.519	0.075	0.075	0.000	0.000	0.000	0.000
59	A	167	TRP	0	-0.001	0.017	13.587	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	168	ARG	1	0.824	0.873	13.078	0.334	0.334	0.000	0.000	0.000	0.000
61	A	169	GLN	0	-0.066	-0.030	16.205	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	170	ARG	1	0.788	0.884	18.704	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	171	PHE	0	0.004	0.013	16.973	0.017	0.017	0.000	0.000	0.000	0.000
64	A	172	GLY	0	0.049	0.027	14.186	0.058	0.058	0.000	0.000	0.000	0.000
65	A	173	LYS	1	0.937	0.966	10.866	-0.285	-0.285	0.000	0.000	0.000	0.000
66	A	174	GLN	0	-0.005	-0.005	10.841	0.148	0.148	0.000	0.000	0.000	0.000
67	A	175	ALA	0	-0.011	0.024	12.891	0.047	0.047	0.000	0.000	0.000	0.000
68	A	176	THR	0	0.007	-0.004	8.268	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	177	PHE	0	0.083	0.016	7.572	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	178	GLN	0	0.023	0.025	7.201	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	179	SER	0	-0.043	-0.030	8.957	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	180	LEU	0	0.007	0.009	12.077	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	181	HIS	0	0.041	0.022	11.094	-0.115	-0.115	0.000	0.000	0.000	0.000
74	A	182	ASN	0	-0.016	-0.019	12.057	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	183	GLY	0	0.049	0.027	15.085	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	184	LEU	0	-0.003	-0.014	15.482	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	185	ARG	1	0.887	0.939	14.073	-0.589	-0.589	0.000	0.000	0.000	0.000
78	A	186	ALA	0	-0.049	-0.015	18.730	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	187	VAL	0	-0.074	-0.036	20.991	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	188	GLU	-1	-0.952	-0.967	22.854	0.174	0.174	0.000	0.000	0.000	0.000
81	A	189	VAL	0	-0.017	0.005	20.477	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	190	ASP	-1	-0.794	-0.883	18.731	0.418	0.418	0.000	0.000	0.000	0.000
83	A	191	PRO	0	-0.008	-0.013	14.203	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	192	SER	0	-0.060	-0.055	14.628	0.094	0.094	0.000	0.000	0.000	0.000
85	A	193	LEU	0	-0.041	-0.009	16.108	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	194	LEU	0	0.001	-0.022	11.737	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	195	LEU	0	0.009	0.015	10.613	0.003	0.003	0.000	0.000	0.000	0.000
88	A	196	HIS	0	0.026	0.008	13.059	-0.147	-0.147	0.000	0.000	0.000	0.000
89	A	197	MET	0	-0.082	-0.012	13.937	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	198	LEU	0	-0.077	-0.039	8.327	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	199	GLU	-1	-0.962	-0.961	10.635	0.414	0.414	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:109:HIS)