FMO DATABASE

FMODB ID: R8GM8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-648391.943479
FMO2-HF: Nuclear repulsion	612292.120985
FMO2-HF: Total energy	-36099.822494
FMO2-MP2: Total energy	-36206.569278

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.
-6.517	0.463	6.226	-3.887	-9.319	-0.012

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 : 0.045 / q_NPA : 0.030

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	B	14	ILE	0	0.018	0.006	3.365	-1.121	1.328	0.003	-1.118	-1.334	0.006
4	B	15	ASP	-1	-0.782	-0.886	5.723	-0.261	-0.261	0.000	0.000	0.000	0.000
5	B	16	GLN	0	0.058	0.011	9.371	0.083	0.083	0.000	0.000	0.000	0.000
6	B	17	LYS	1	0.862	0.944	11.125	0.154	0.154	0.000	0.000	0.000	0.000
7	B	18	ILE	0	-0.060	-0.020	7.515	0.033	0.033	0.000	0.000	0.000	0.000
8	B	19	ARG	1	0.880	0.903	7.677	0.546	0.546	0.000	0.000	0.000	0.000
9	B	20	GLY	0	0.012	0.007	11.120	0.026	0.026	0.000	0.000	0.000	0.000
10	B	21	GLN	0	-0.006	-0.012	12.906	0.031	0.031	0.000	0.000	0.000	0.000
11	B	22	MET	0	-0.049	-0.004	8.360	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	23	PRO	0	0.013	0.020	12.077	0.023	0.023	0.000	0.000	0.000	0.000
13	B	24	GLU	-1	-0.903	-0.948	15.191	-0.035	-0.035	0.000	0.000	0.000	0.000
14	B	25	ARG	1	0.791	0.904	13.543	-0.013	-0.013	0.000	0.000	0.000	0.000
15	B	26	GLY	0	0.026	0.012	14.603	0.018	0.018	0.000	0.000	0.000	0.000
16	B	27	TRP	0	-0.123	-0.070	7.920	0.032	0.032	0.000	0.000	0.000	0.000
17	B	28	THR	0	0.010	-0.022	10.820	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	29	GLU	-1	-0.828	-0.937	7.342	-0.144	-0.144	0.000	0.000	0.000	0.000
19	B	30	ASP	-1	-0.825	-0.916	6.200	0.159	0.159	0.000	0.000	0.000	0.000
20	B	31	ASP	-1	-0.795	-0.839	8.139	0.127	0.127	0.000	0.000	0.000	0.000
21	B	32	ILE	0	0.013	0.017	2.354	-0.452	-0.161	0.743	-0.180	-0.854	-0.001
22	B	33	LYS	1	0.842	0.918	3.090	-0.803	0.035	0.054	-0.204	-0.688	0.000
23	B	34	ASN	0	-0.032	-0.017	4.536	-0.173	-0.101	-0.001	-0.005	-0.066	0.000
24	B	35	THR	0	0.028	0.002	6.602	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	36	VAL	0	-0.027	-0.015	2.375	-0.924	-0.696	2.818	-0.555	-2.491	-0.002
26	B	37	SER	0	-0.087	-0.046	4.644	0.094	0.150	-0.001	-0.009	-0.046	0.000
27	B	38	ASN	0	-0.064	-0.037	6.631	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	39	GLY	0	0.033	0.029	8.185	-0.017	-0.017	0.000	0.000	0.000	0.000
29	B	40	ALA	0	-0.030	-0.015	8.623	-0.012	-0.012	0.000	0.000	0.000	0.000
30	B	41	THR	0	-0.031	-0.042	9.408	-0.036	-0.036	0.000	0.000	0.000	0.000
31	B	42	GLY	0	0.052	0.025	11.330	-0.051	-0.051	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.068	-0.029	11.273	0.055	0.055	0.000	0.000	0.000	0.000
33	B	44	SER	0	0.050	0.007	11.975	-0.053	-0.053	0.000	0.000	0.000	0.000
34	B	45	PHE	0	-0.062	-0.041	13.655	0.010	0.010	0.000	0.000	0.000	0.000
35	B	46	ASP	-1	-0.716	-0.808	11.331	0.052	0.052	0.000	0.000	0.000	0.000
36	B	47	LYS	1	0.940	0.972	13.503	-0.058	-0.058	0.000	0.000	0.000	0.000
37	B	48	ARG	1	0.796	0.859	10.409	0.041	0.041	0.000	0.000	0.000	0.000
38	B	49	SER	0	0.022	-0.001	17.395	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	50	PRO	0	0.068	0.024	20.300	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	51	LYS	1	0.950	0.971	20.762	0.019	0.019	0.000	0.000	0.000	0.000
41	B	52	LYS	1	0.927	0.974	18.403	0.019	0.019	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.030	-0.012	15.335	0.001	0.001	0.000	0.000	0.000	0.000
43	B	54	PRO	0	0.011	0.046	17.619	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	55	PRO	0	0.027	0.002	18.133	-0.012	-0.012	0.000	0.000	0.000	0.000
45	B	56	ASP	-1	-0.865	-0.946	17.574	-0.193	-0.193	0.000	0.000	0.000	0.000
46	B	57	TYR	0	-0.095	-0.054	19.922	0.017	0.017	0.000	0.000	0.000	0.000
47	B	58	LEU	0	0.031	0.005	16.441	0.017	0.017	0.000	0.000	0.000	0.000
48	B	59	GLY	0	-0.026	0.002	17.681	0.018	0.018	0.000	0.000	0.000	0.000
49	B	60	ARG	1	0.726	0.839	11.072	0.116	0.116	0.000	0.000	0.000	0.000
50	B	61	ASN	0	-0.042	-0.039	15.554	0.000	0.000	0.000	0.000	0.000	0.000
51	B	62	ASP	-1	-0.747	-0.817	12.125	0.084	0.084	0.000	0.000	0.000	0.000
52	B	63	PRO	0	0.034	0.011	12.098	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	64	ALA	0	0.002	0.004	9.118	0.026	0.026	0.000	0.000	0.000	0.000
54	B	65	THR	0	0.009	-0.007	6.834	-0.115	-0.115	0.000	0.000	0.000	0.000
55	B	66	VAL	0	-0.049	-0.023	7.536	0.058	0.058	0.000	0.000	0.000	0.000
56	B	67	TYR	0	0.049	0.024	4.803	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	68	GLY	0	0.058	0.021	8.104	-0.025	-0.025	0.000	0.000	0.000	0.000
58	B	69	SER	0	-0.034	-0.005	11.028	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	70	PRO	0	0.076	0.021	14.627	0.000	0.000	0.000	0.000	0.000	0.000
60	B	71	GLY	0	-0.005	0.005	16.818	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	72	LYS	1	0.857	0.946	13.627	-0.101	-0.101	0.000	0.000	0.000	0.000
62	B	73	TYR	0	-0.017	0.000	10.421	0.013	0.013	0.000	0.000	0.000	0.000
63	B	74	VAL	0	0.002	0.003	4.858	-0.032	-0.032	0.000	0.000	0.000	0.000
64	B	75	VAL	0	-0.008	0.004	7.160	0.044	0.044	0.000	0.000	0.000	0.000
65	B	76	VAL	0	-0.008	-0.015	2.425	-0.655	-0.300	1.653	-0.387	-1.620	-0.001
66	B	77	ASN	0	-0.035	-0.035	5.406	-0.053	-0.053	0.000	0.000	0.000	0.000
67	B	78	ASP	-1	-0.790	-0.883	6.452	0.922	0.922	0.000	0.000	0.000	0.000
68	B	79	ARG	1	0.799	0.879	8.100	-0.027	-0.027	0.000	0.000	0.000	0.000
69	B	80	THR	0	-0.050	-0.062	7.805	-0.048	-0.048	0.000	0.000	0.000	0.000
70	B	81	GLY	0	0.060	0.029	3.737	-0.731	-0.518	0.006	-0.051	-0.169	0.000
71	B	82	GLU	-1	-0.813	-0.850	2.693	-2.665	-0.954	0.835	-1.221	-1.326	-0.013
72	B	83	VAL	0	0.045	0.025	3.115	-0.321	0.430	0.117	-0.156	-0.711	-0.001
73	B	84	THR	0	-0.054	-0.026	5.178	-0.205	-0.189	-0.001	-0.001	-0.014	0.000
74	B	85	GLN	0	-0.026	-0.036	8.147	-0.072	-0.072	0.000	0.000	0.000	0.000
75	B	86	ILE	0	0.025	0.017	7.937	0.067	0.067	0.000	0.000	0.000	0.000
76	B	87	SER	0	0.013	0.010	10.255	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	88	ASP	-1	-0.774	-0.877	13.505	0.011	0.011	0.000	0.000	0.000	0.000
78	B	89	LYS	1	0.797	0.899	11.856	-0.078	-0.078	0.000	0.000	0.000	0.000
79	B	90	THR	0	-0.055	-0.033	16.303	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	91	ASP	-1	-0.847	-0.921	19.324	0.037	0.037	0.000	0.000	0.000	0.000
81	B	92	PRO	0	-0.083	-0.048	20.564	0.009	0.009	0.000	0.000	0.000	0.000
82	B	93	GLY	0	-0.031	-0.020	22.899	0.004	0.004	0.000	0.000	0.000	0.000
83	B	94	TRP	0	-0.003	0.000	15.404	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	95	VAL	0	-0.034	-0.015	20.253	0.008	0.008	0.000	0.000	0.000	0.000
85	B	96	ASP	-1	-0.757	-0.895	17.056	0.132	0.132	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.850	-0.908	15.209	0.110	0.110	0.000	0.000	0.000	0.000
87	B	98	SER	0	-0.001	-0.003	17.230	0.009	0.009	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.832	0.929	16.126	-0.189	-0.189	0.000	0.000	0.000	0.000
89	B	100	ILE	0	-0.003	0.001	13.375	0.023	0.023	0.000	0.000	0.000	0.000
90	B	101	GLN	0	-0.059	-0.019	15.413	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	102	TRP	0	-0.021	-0.025	12.388	0.031	0.031	0.000	0.000	0.000	0.000
92	B	103	GLY	0	0.001	0.002	15.764	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	104	ASN	0	-0.004	0.022	13.993	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)