FMO DATABASE

FMODB ID: 6YV7Z

Calculation Name: 2FHZ-B-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2FHZ

Chain ID: B

ChEMBL ID:
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UniProt ID: P18000

Base Structure: X-ray

Registration Date: 2023-09-23

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-647817.890954
FMO2-HF: Nuclear repulsion	611718.61322
FMO2-HF: Total energy	-36099.277734
FMO2-MP2: Total energy	-36206.097292

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(B:12:LEU)

Summations of interaction energy for fragment #1(B:12: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.
-8.306	-1.969	9.68	-4.792	-11.227	-0.025

Interaction energy analysis for fragmet #1(B:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.010

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	B	14	ILE	0	0.019	0.002	3.435	-1.036	0.707	-0.004	-0.612	-1.127	0.002
4	B	15	ASP	-1	-0.855	-0.912	5.596	-0.139	-0.139	0.000	0.000	0.000	0.000
5	B	16	GLN	0	0.049	-0.010	9.250	-0.014	-0.014	0.000	0.000	0.000	0.000
6	B	17	LYS	1	0.953	0.993	12.289	0.168	0.168	0.000	0.000	0.000	0.000
7	B	18	ILE	0	0.002	-0.004	7.265	0.017	0.017	0.000	0.000	0.000	0.000
8	B	19	ARG	1	0.936	0.961	7.524	0.322	0.322	0.000	0.000	0.000	0.000
9	B	20	GLY	0	0.009	0.002	10.755	0.020	0.020	0.000	0.000	0.000	0.000
10	B	21	GLN	0	-0.028	-0.024	12.378	-0.009	-0.009	0.000	0.000	0.000	0.000
11	B	22	MET	0	-0.041	-0.006	8.178	-0.015	-0.015	0.000	0.000	0.000	0.000
12	B	23	PRO	0	0.012	0.015	11.940	0.003	0.003	0.000	0.000	0.000	0.000
13	B	24	GLU	-1	-0.911	-0.950	15.173	-0.115	-0.115	0.000	0.000	0.000	0.000
14	B	25	ARG	1	0.843	0.945	13.471	0.222	0.222	0.000	0.000	0.000	0.000
15	B	26	GLY	0	0.028	0.015	14.527	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	27	TRP	0	-0.128	-0.081	8.516	-0.039	-0.039	0.000	0.000	0.000	0.000
17	B	28	THR	0	0.052	0.018	10.791	0.014	0.014	0.000	0.000	0.000	0.000
18	B	29	GLU	-1	-0.922	-1.004	7.609	-0.224	-0.224	0.000	0.000	0.000	0.000
19	B	30	ASP	-1	-0.859	-0.937	6.507	-0.120	-0.120	0.000	0.000	0.000	0.000
20	B	31	ASP	-1	-0.883	-0.906	8.068	-0.298	-0.298	0.000	0.000	0.000	0.000
21	B	32	ILE	0	0.000	-0.002	2.812	-0.583	-0.154	0.161	-0.102	-0.489	0.000
22	B	33	LYS	1	0.908	0.952	2.314	-1.770	-0.677	1.078	-0.478	-1.693	0.002
23	B	34	ASN	0	0.016	0.001	4.541	-0.407	-0.331	-0.001	-0.008	-0.067	0.000
24	B	35	THR	0	0.019	0.026	6.781	-0.020	-0.020	0.000	0.000	0.000	0.000
25	B	36	VAL	0	-0.047	-0.031	2.158	-0.586	-1.112	3.570	-0.609	-2.434	-0.003
26	B	37	SER	0	-0.096	-0.049	4.653	0.149	0.200	-0.001	-0.007	-0.043	0.000
27	B	38	ASN	0	-0.051	-0.029	6.696	0.137	0.137	0.000	0.000	0.000	0.000
28	B	39	GLY	0	0.027	0.025	8.078	0.113	0.113	0.000	0.000	0.000	0.000
29	B	40	ALA	0	-0.043	-0.026	8.874	-0.046	-0.046	0.000	0.000	0.000	0.000
30	B	41	THR	0	-0.014	-0.026	9.664	0.056	0.056	0.000	0.000	0.000	0.000
31	B	42	GLY	0	0.062	0.026	11.396	0.050	0.050	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.078	-0.026	11.243	-0.026	-0.026	0.000	0.000	0.000	0.000
33	B	44	SER	0	0.042	0.006	11.893	0.008	0.008	0.000	0.000	0.000	0.000
34	B	45	PHE	0	-0.067	-0.042	13.451	0.037	0.037	0.000	0.000	0.000	0.000
35	B	46	ASP	-1	-0.709	-0.813	11.028	-0.018	-0.018	0.000	0.000	0.000	0.000
36	B	47	LYS	1	0.970	0.998	13.160	0.036	0.036	0.000	0.000	0.000	0.000
37	B	48	ARG	1	0.794	0.863	10.706	0.012	0.012	0.000	0.000	0.000	0.000
38	B	49	SER	0	-0.007	-0.018	17.414	0.017	0.017	0.000	0.000	0.000	0.000
39	B	50	PRO	0	0.105	0.035	19.782	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	51	LYS	1	0.950	0.971	20.632	-0.026	-0.026	0.000	0.000	0.000	0.000
41	B	52	LYS	1	0.919	0.968	17.946	0.032	0.032	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.035	-0.012	15.268	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	54	PRO	0	0.023	0.052	17.779	0.018	0.018	0.000	0.000	0.000	0.000
44	B	55	PRO	0	0.019	-0.011	18.233	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	56	ASP	-1	-0.853	-0.932	17.247	0.098	0.098	0.000	0.000	0.000	0.000
46	B	57	TYR	0	-0.125	-0.065	19.478	0.000	0.000	0.000	0.000	0.000	0.000
47	B	58	LEU	0	0.058	0.020	15.761	0.001	0.001	0.000	0.000	0.000	0.000
48	B	59	GLY	0	-0.059	-0.015	17.424	0.002	0.002	0.000	0.000	0.000	0.000
49	B	60	ARG	1	0.733	0.842	10.817	-0.123	-0.123	0.000	0.000	0.000	0.000
50	B	61	ASN	0	-0.011	-0.021	15.196	-0.053	-0.053	0.000	0.000	0.000	0.000
51	B	62	ASP	-1	-0.740	-0.821	11.664	0.296	0.296	0.000	0.000	0.000	0.000
52	B	63	PRO	0	0.036	0.026	12.234	-0.050	-0.050	0.000	0.000	0.000	0.000
53	B	64	ALA	0	-0.004	0.003	9.116	0.061	0.061	0.000	0.000	0.000	0.000
54	B	65	THR	0	0.031	-0.004	6.733	0.018	0.018	0.000	0.000	0.000	0.000
55	B	66	VAL	0	-0.049	-0.023	7.291	-0.127	-0.127	0.000	0.000	0.000	0.000
56	B	67	TYR	0	0.038	0.025	4.486	-0.344	-0.157	-0.001	-0.018	-0.168	0.000
57	B	68	GLY	0	0.069	0.023	8.250	0.018	0.018	0.000	0.000	0.000	0.000
58	B	69	SER	0	-0.031	-0.014	10.945	0.052	0.052	0.000	0.000	0.000	0.000
59	B	70	PRO	0	0.075	0.026	14.483	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	71	GLY	0	0.010	0.021	16.649	0.006	0.006	0.000	0.000	0.000	0.000
61	B	72	LYS	1	0.859	0.941	13.289	0.202	0.202	0.000	0.000	0.000	0.000
62	B	73	TYR	0	-0.015	-0.003	10.401	-0.022	-0.022	0.000	0.000	0.000	0.000
63	B	74	VAL	0	0.012	0.009	4.618	-0.083	0.002	-0.001	-0.003	-0.081	0.000
64	B	75	VAL	0	0.001	0.006	7.391	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	76	VAL	0	-0.015	-0.017	2.405	-0.645	-0.570	2.151	-0.443	-1.784	-0.001
66	B	77	ASN	0	-0.048	-0.036	5.140	0.221	0.250	-0.001	-0.004	-0.025	0.000
67	B	78	ASP	-1	-0.793	-0.890	5.972	0.376	0.376	0.000	0.000	0.000	0.000
68	B	79	ARG	1	0.775	0.878	7.856	-0.176	-0.176	0.000	0.000	0.000	0.000
69	B	80	THR	0	-0.084	-0.080	7.334	0.273	0.273	0.000	0.000	0.000	0.000
70	B	81	GLY	0	0.060	0.026	3.428	0.439	0.741	0.022	-0.089	-0.234	0.000
71	B	82	GLU	-1	-0.833	-0.879	2.408	-3.599	-1.710	2.539	-2.221	-2.208	-0.024
72	B	83	VAL	0	0.028	0.028	2.985	-0.911	-0.034	0.169	-0.191	-0.855	-0.001
73	B	84	THR	0	-0.066	-0.045	4.806	0.153	0.180	-0.001	-0.007	-0.019	0.000
74	B	85	GLN	0	-0.045	-0.030	7.819	0.077	0.077	0.000	0.000	0.000	0.000
75	B	86	ILE	0	0.018	0.022	7.601	-0.115	-0.115	0.000	0.000	0.000	0.000
76	B	87	SER	0	0.006	0.008	10.199	0.040	0.040	0.000	0.000	0.000	0.000
77	B	88	ASP	-1	-0.788	-0.886	13.128	-0.189	-0.189	0.000	0.000	0.000	0.000
78	B	89	LYS	1	0.844	0.937	11.994	0.290	0.290	0.000	0.000	0.000	0.000
79	B	90	THR	0	-0.088	-0.055	16.218	0.016	0.016	0.000	0.000	0.000	0.000
80	B	91	ASP	-1	-0.839	-0.917	19.016	-0.110	-0.110	0.000	0.000	0.000	0.000
81	B	92	PRO	0	-0.081	-0.050	20.283	-0.009	-0.009	0.000	0.000	0.000	0.000
82	B	93	GLY	0	-0.026	-0.014	22.369	0.002	0.002	0.000	0.000	0.000	0.000
83	B	94	TRP	0	-0.037	-0.014	15.469	0.000	0.000	0.000	0.000	0.000	0.000
84	B	95	VAL	0	-0.027	-0.011	20.446	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	96	ASP	-1	-0.795	-0.924	16.984	-0.203	-0.203	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.872	-0.930	15.373	-0.119	-0.119	0.000	0.000	0.000	0.000
87	B	98	SER	0	0.008	-0.003	17.283	0.004	0.004	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.830	0.920	16.125	0.065	0.065	0.000	0.000	0.000	0.000
89	B	100	ILE	0	0.003	0.005	13.389	0.006	0.006	0.000	0.000	0.000	0.000
90	B	101	GLN	0	-0.056	-0.017	15.476	0.018	0.018	0.000	0.000	0.000	0.000
91	B	102	TRP	0	0.000	-0.007	13.065	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	103	GLY	0	-0.019	-0.009	15.795	0.023	0.023	0.000	0.000	0.000	0.000
93	B	104	ASN	0	0.039	0.046	14.033	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:LEU)