FMO DATABASE

FMODB ID: ZYK2N

Calculation Name: 2J9V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J9V

Chain ID: A

ChEMBL ID:

UniProt ID: Q02767

Base Structure: X-ray

Registration Date: 2023-06-19

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-771176.676628
FMO2-HF: Nuclear repulsion	731200.979976
FMO2-HF: Total energy	-39975.696652
FMO2-MP2: Total energy	-40094.112727

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:144:HIS)

Summations of interaction energy for fragment #1(A:144: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.
-20.574	-13.586	1.961	-3.02	-5.929	0.006

Interaction energy analysis for fragmet #1(A:144:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.008

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	146	HIS	1	0.859	0.930	3.137	-10.247	-5.699	0.468	-1.933	-3.083	0.008
4	A	147	MET	0	-0.019	-0.008	5.524	1.126	1.126	0.000	0.000	0.000	0.000
5	A	148	PHE	0	0.001	0.010	7.877	0.518	0.518	0.000	0.000	0.000	0.000
6	A	149	ASN	0	0.009	0.000	10.181	0.199	0.199	0.000	0.000	0.000	0.000
7	A	150	ALA	0	0.066	0.022	10.990	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	151	LYS	1	0.964	0.973	12.359	0.036	0.036	0.000	0.000	0.000	0.000
9	A	152	TYR	0	0.039	0.022	15.189	0.031	0.031	0.000	0.000	0.000	0.000
10	A	153	VAL	0	0.049	0.028	10.547	0.018	0.018	0.000	0.000	0.000	0.000
11	A	154	ALA	0	-0.047	-0.003	13.819	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	155	GLU	-1	-0.846	-0.938	15.750	-0.385	-0.385	0.000	0.000	0.000	0.000
13	A	156	ALA	0	0.013	0.013	15.994	0.023	0.023	0.000	0.000	0.000	0.000
14	A	157	THR	0	-0.022	-0.020	14.515	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	158	GLY	0	0.011	0.006	16.967	0.040	0.040	0.000	0.000	0.000	0.000
16	A	159	ASN	0	-0.002	-0.007	20.292	0.073	0.073	0.000	0.000	0.000	0.000
17	A	160	PHE	0	0.008	-0.005	17.014	0.027	0.027	0.000	0.000	0.000	0.000
18	A	161	ILE	0	0.011	0.001	18.619	0.033	0.033	0.000	0.000	0.000	0.000
19	A	162	THR	0	-0.009	-0.011	22.357	0.053	0.053	0.000	0.000	0.000	0.000
20	A	163	VAL	0	-0.014	-0.001	24.820	0.034	0.034	0.000	0.000	0.000	0.000
21	A	164	MET	0	-0.023	-0.006	20.558	0.024	0.024	0.000	0.000	0.000	0.000
22	A	165	ASP	-1	-0.830	-0.918	26.157	-0.351	-0.351	0.000	0.000	0.000	0.000
23	A	166	ALA	0	-0.004	0.002	28.203	0.027	0.027	0.000	0.000	0.000	0.000
24	A	167	LEU	0	-0.016	-0.022	28.051	0.019	0.019	0.000	0.000	0.000	0.000
25	A	168	LYS	1	0.823	0.913	25.311	0.421	0.421	0.000	0.000	0.000	0.000
26	A	169	LEU	0	-0.077	-0.026	31.860	0.020	0.020	0.000	0.000	0.000	0.000
27	A	170	ASN	0	-0.059	-0.032	34.340	0.011	0.011	0.000	0.000	0.000	0.000
28	A	171	TYR	0	-0.023	0.006	33.367	0.012	0.012	0.000	0.000	0.000	0.000
29	A	172	ASN	0	0.041	-0.006	34.539	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	173	ALA	0	0.088	0.060	36.793	0.000	0.000	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.885	0.935	36.623	0.208	0.208	0.000	0.000	0.000	0.000
32	A	175	ASP	-1	-0.934	-0.978	36.177	-0.206	-0.206	0.000	0.000	0.000	0.000
33	A	176	GLN	0	0.048	0.031	35.329	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	177	LEU	0	0.006	-0.005	31.463	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	178	HIS	0	-0.009	-0.001	31.152	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	179	PRO	0	-0.031	-0.014	31.356	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	180	LEU	0	0.019	0.010	28.482	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	181	LEU	0	0.023	0.011	26.142	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	182	ALA	0	-0.022	-0.001	26.389	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	183	GLU	-1	-0.806	-0.902	24.510	-0.397	-0.397	0.000	0.000	0.000	0.000
41	A	184	LEU	0	0.011	0.015	20.509	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	185	LEU	0	-0.005	0.004	21.918	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	186	ILE	0	-0.043	-0.022	22.373	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	187	SER	0	-0.024	-0.004	20.116	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	188	ILE	0	0.020	0.002	17.402	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	189	ASN	0	-0.025	-0.012	17.502	-0.120	-0.120	0.000	0.000	0.000	0.000
47	A	190	ARG	1	0.748	0.873	18.845	0.431	0.431	0.000	0.000	0.000	0.000
48	A	191	VAL	0	-0.047	-0.024	12.915	0.007	0.007	0.000	0.000	0.000	0.000
49	A	192	THR	0	0.009	0.001	13.467	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	193	ARG	1	0.935	0.975	15.552	0.624	0.624	0.000	0.000	0.000	0.000
51	A	194	ASP	-1	-0.858	-0.901	13.548	-1.309	-1.309	0.000	0.000	0.000	0.000
52	A	195	ASP	-1	-0.942	-0.972	17.058	-0.709	-0.709	0.000	0.000	0.000	0.000
53	A	196	PHE	0	-0.016	-0.009	15.442	0.001	0.001	0.000	0.000	0.000	0.000
54	A	197	GLU	-1	-0.843	-0.928	17.339	-0.772	-0.772	0.000	0.000	0.000	0.000
55	A	198	ASN	0	-0.044	-0.053	18.936	0.029	0.029	0.000	0.000	0.000	0.000
56	A	199	ARG	1	0.835	0.921	18.464	0.870	0.870	0.000	0.000	0.000	0.000
57	A	200	SER	0	0.035	0.004	21.595	0.049	0.049	0.000	0.000	0.000	0.000
58	A	201	LYS	1	0.955	0.984	24.921	0.502	0.502	0.000	0.000	0.000	0.000
59	A	202	LEU	0	0.000	0.007	21.854	0.043	0.043	0.000	0.000	0.000	0.000
60	A	203	ILE	0	0.004	0.005	24.986	0.042	0.042	0.000	0.000	0.000	0.000
61	A	204	ASP	-1	-0.864	-0.938	27.893	-0.391	-0.391	0.000	0.000	0.000	0.000
62	A	205	TRP	0	-0.056	-0.056	28.042	0.056	0.056	0.000	0.000	0.000	0.000
63	A	206	ILE	0	0.022	0.020	27.034	0.031	0.031	0.000	0.000	0.000	0.000
64	A	207	VAL	0	-0.066	-0.032	31.182	0.031	0.031	0.000	0.000	0.000	0.000
65	A	208	ARG	1	0.912	0.959	33.728	0.306	0.306	0.000	0.000	0.000	0.000
66	A	209	ILE	0	0.055	0.025	31.720	0.020	0.020	0.000	0.000	0.000	0.000
67	A	210	ASN	0	-0.009	-0.010	35.203	0.025	0.025	0.000	0.000	0.000	0.000
68	A	211	LYS	1	0.890	0.948	36.902	0.267	0.267	0.000	0.000	0.000	0.000
69	A	212	LEU	0	-0.014	0.024	38.071	0.009	0.009	0.000	0.000	0.000	0.000
70	A	213	SER	0	-0.042	-0.009	41.054	0.006	0.006	0.000	0.000	0.000	0.000
71	A	214	ILE	0	0.008	-0.014	43.451	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	215	GLY	0	-0.016	-0.007	43.692	0.007	0.007	0.000	0.000	0.000	0.000
73	A	216	ASP	-1	-0.885	-0.943	42.908	-0.191	-0.191	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.052	-0.024	40.124	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	218	LEU	0	-0.045	-0.023	33.954	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	219	THR	0	-0.019	-0.009	38.209	0.007	0.007	0.000	0.000	0.000	0.000
77	A	220	GLU	-1	-0.835	-0.933	37.366	-0.225	-0.225	0.000	0.000	0.000	0.000
78	A	221	THR	0	-0.101	-0.072	36.267	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	222	GLN	0	0.056	0.033	34.819	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	223	ILE	0	-0.001	0.016	32.720	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	224	ARG	1	0.934	0.965	31.389	0.245	0.245	0.000	0.000	0.000	0.000
82	A	225	GLU	-1	-0.878	-0.942	30.144	-0.327	-0.327	0.000	0.000	0.000	0.000
83	A	226	LEU	0	0.015	0.017	28.126	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	227	LEU	0	0.005	-0.005	26.254	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	228	PHE	0	-0.021	-0.006	25.418	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	229	ASP	-1	-0.794	-0.904	24.391	-0.536	-0.536	0.000	0.000	0.000	0.000
87	A	230	LEU	0	-0.036	-0.015	22.874	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	231	GLU	-1	-0.850	-0.921	20.828	-0.666	-0.666	0.000	0.000	0.000	0.000
89	A	232	LEU	0	-0.022	0.001	19.313	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	233	ALA	0	-0.005	0.007	18.576	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	234	TYR	0	-0.024	-0.010	14.200	-0.141	-0.141	0.000	0.000	0.000	0.000
92	A	235	LYS	1	0.852	0.905	14.991	0.593	0.593	0.000	0.000	0.000	0.000
93	A	236	SER	0	0.015	0.003	13.689	-0.195	-0.195	0.000	0.000	0.000	0.000
94	A	237	PHE	0	0.004	0.002	13.332	-0.181	-0.181	0.000	0.000	0.000	0.000
95	A	238	TYR	0	-0.034	-0.011	9.797	-0.427	-0.427	0.000	0.000	0.000	0.000
96	A	239	ALA	0	-0.024	-0.016	9.078	-0.541	-0.541	0.000	0.000	0.000	0.000
97	A	240	LEU	0	-0.027	-0.014	8.728	-0.368	-0.368	0.000	0.000	0.000	0.000
98	A	241	LEU	0	-0.068	-0.017	7.034	-0.353	-0.353	0.000	0.000	0.000	0.000
99	A	242	ASP	-1	-0.864	-0.916	2.555	-7.702	-5.262	1.493	-1.087	-2.846	-0.002

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:HIS)