FMO DATABASE

FMODB ID: 2263R

Calculation Name: 4HBE-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: 4HBE

Chain ID: B

ChEMBL ID:
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UniProt ID: P08563

Base Structure: X-ray

Registration Date: 2023-06-20

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-637214.527093
FMO2-HF: Nuclear repulsion	597974.218845
FMO2-HF: Total energy	-39240.308248
FMO2-MP2: Total energy	-39353.873866

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:24:THR)

Summations of interaction energy for fragment #1(B:24:THR)

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.
-2.317	0.582	1.077	-1.584	-2.393	0.006

Interaction energy analysis for fragmet #1(B:24:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.017

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	26	ALA	0	0.024	0.012	3.879	-1.003	0.483	-0.009	-0.720	-0.758	0.000
4	B	27	CYS	0	-0.021	-0.008	3.862	1.257	1.483	-0.001	-0.021	-0.205	0.000
5	B	28	VAL	0	-0.045	-0.011	5.816	-0.310	-0.310	0.000	0.000	0.000	0.000
6	B	29	THR	0	-0.034	-0.029	9.367	0.062	0.062	0.000	0.000	0.000	0.000
7	B	30	SER	0	-0.004	0.006	11.422	-0.022	-0.022	0.000	0.000	0.000	0.000
8	B	31	TRP	0	-0.029	-0.022	14.730	-0.002	-0.002	0.000	0.000	0.000	0.000
9	B	32	LEU	0	-0.013	0.003	17.582	0.000	0.000	0.000	0.000	0.000	0.000
10	B	33	TRP	0	-0.020	-0.003	20.506	0.004	0.004	0.000	0.000	0.000	0.000
11	B	34	SER	0	0.046	0.029	23.569	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	35	GLU	-1	-0.825	-0.888	27.233	0.011	0.011	0.000	0.000	0.000	0.000
13	B	36	GLY	0	0.008	-0.004	30.773	0.001	0.001	0.000	0.000	0.000	0.000
14	B	37	GLU	-1	-0.936	-0.969	32.372	0.032	0.032	0.000	0.000	0.000	0.000
15	B	38	GLY	0	-0.017	-0.009	30.609	0.002	0.002	0.000	0.000	0.000	0.000
16	B	39	ALA	0	-0.053	-0.007	28.324	0.004	0.004	0.000	0.000	0.000	0.000
17	B	40	VAL	0	-0.033	-0.015	23.390	0.003	0.003	0.000	0.000	0.000	0.000
18	B	41	PHE	0	0.014	-0.017	21.846	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	42	TYR	0	0.015	0.009	17.084	0.005	0.005	0.000	0.000	0.000	0.000
20	B	43	ARG	1	0.835	0.903	10.810	0.073	0.073	0.000	0.000	0.000	0.000
21	B	44	VAL	0	0.003	-0.006	12.735	0.022	0.022	0.000	0.000	0.000	0.000
22	B	45	ASP	-1	-0.766	-0.853	7.569	-0.112	-0.112	0.000	0.000	0.000	0.000
23	B	46	LEU	0	0.014	0.020	8.267	0.163	0.163	0.000	0.000	0.000	0.000
24	B	47	HIS	0	-0.028	-0.036	2.451	-3.361	-2.249	1.088	-0.839	-1.361	0.006
25	B	48	PHE	0	-0.043	-0.025	5.632	-0.454	-0.454	0.000	0.000	0.000	0.000
26	B	49	THR	0	-0.004	-0.022	4.501	0.644	0.719	-0.001	-0.004	-0.069	0.000
27	B	50	ASN	0	-0.060	-0.037	6.786	0.133	0.133	0.000	0.000	0.000	0.000
28	B	51	LEU	0	0.015	0.004	9.695	-0.067	-0.067	0.000	0.000	0.000	0.000
29	B	52	GLY	0	-0.006	0.010	11.807	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	53	THR	0	-0.022	-0.005	14.488	0.005	0.005	0.000	0.000	0.000	0.000
31	B	54	PRO	0	0.004	-0.002	17.156	0.015	0.015	0.000	0.000	0.000	0.000
32	B	55	PRO	0	0.018	0.000	17.872	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	56	LEU	0	-0.036	-0.017	19.579	0.012	0.012	0.000	0.000	0.000	0.000
34	B	57	ASP	-1	-0.785	-0.871	23.280	-0.020	-0.020	0.000	0.000	0.000	0.000
35	B	58	GLU	-1	-0.916	-0.978	24.737	-0.025	-0.025	0.000	0.000	0.000	0.000
36	B	59	ASP	-1	-0.917	-0.923	28.043	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	60	GLY	0	-0.037	-0.010	27.999	0.002	0.002	0.000	0.000	0.000	0.000
38	B	61	ARG	1	0.669	0.800	25.132	0.018	0.018	0.000	0.000	0.000	0.000
39	B	62	TRP	0	0.020	-0.003	22.028	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	63	ASP	-1	-0.838	-0.916	15.976	0.040	0.040	0.000	0.000	0.000	0.000
41	B	64	PRO	0	-0.038	-0.022	17.370	0.015	0.015	0.000	0.000	0.000	0.000
42	B	65	ALA	0	-0.005	-0.008	12.950	0.026	0.026	0.000	0.000	0.000	0.000
43	B	66	LEU	0	-0.023	-0.010	14.431	0.036	0.036	0.000	0.000	0.000	0.000
44	B	67	MET	0	-0.064	-0.040	15.557	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	68	TYR	0	0.017	0.019	12.541	0.014	0.014	0.000	0.000	0.000	0.000
46	B	69	ASN	0	-0.088	-0.044	11.115	0.003	0.003	0.000	0.000	0.000	0.000
47	B	70	PRO	0	0.041	0.037	11.841	0.060	0.060	0.000	0.000	0.000	0.000
48	B	71	CYS	0	-0.035	-0.019	9.813	0.009	0.009	0.000	0.000	0.000	0.000
49	B	72	GLY	0	0.032	0.019	11.892	-0.049	-0.049	0.000	0.000	0.000	0.000
50	B	73	PRO	0	-0.039	-0.027	14.174	0.027	0.027	0.000	0.000	0.000	0.000
51	B	74	GLU	-1	-0.908	-0.951	16.125	0.212	0.212	0.000	0.000	0.000	0.000
52	B	75	PRO	0	-0.025	-0.017	16.216	-0.017	-0.017	0.000	0.000	0.000	0.000
53	B	76	PRO	0	0.025	0.020	18.954	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	77	ALA	0	0.079	0.020	22.672	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	78	HIS	0	0.014	0.007	24.453	0.001	0.001	0.000	0.000	0.000	0.000
56	B	79	VAL	0	0.032	0.023	19.718	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	80	VAL	0	0.016	0.018	19.259	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	81	ARG	1	0.947	0.978	21.108	-0.061	-0.061	0.000	0.000	0.000	0.000
59	B	82	ALA	0	-0.001	-0.003	23.522	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	83	TYR	0	0.024	-0.002	15.668	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	84	ASN	0	-0.015	-0.026	19.235	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	85	GLN	0	-0.065	-0.014	22.078	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	86	PRO	0	0.020	0.007	25.504	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	87	ALA	0	0.004	0.002	26.680	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	88	GLY	0	0.020	0.016	27.130	0.000	0.000	0.000	0.000	0.000	0.000
66	B	89	ASP	-1	-0.873	-0.936	24.919	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	90	VAL	0	-0.033	-0.013	27.634	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	91	ARG	1	0.804	0.861	26.966	0.019	0.019	0.000	0.000	0.000	0.000
69	B	92	GLY	0	0.028	0.027	24.965	0.002	0.002	0.000	0.000	0.000	0.000
70	B	93	VAL	0	-0.048	-0.023	22.418	0.001	0.001	0.000	0.000	0.000	0.000
71	B	94	TRP	0	0.034	0.020	21.611	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	95	GLY	0	0.039	0.013	19.138	0.011	0.011	0.000	0.000	0.000	0.000
73	B	96	LYS	1	0.927	0.947	17.452	0.100	0.100	0.000	0.000	0.000	0.000
74	B	97	GLY	0	0.004	-0.003	17.637	-0.020	-0.020	0.000	0.000	0.000	0.000
75	B	98	GLU	-1	-0.894	-0.943	19.266	-0.129	-0.129	0.000	0.000	0.000	0.000
76	B	99	ARG	1	0.893	0.955	11.502	0.340	0.340	0.000	0.000	0.000	0.000
77	B	100	THR	0	0.039	0.003	18.442	0.006	0.006	0.000	0.000	0.000	0.000
78	B	101	TYR	0	-0.089	-0.049	14.081	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	102	ALA	0	0.028	0.029	20.220	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	103	GLU	-1	-0.780	-0.863	21.629	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	104	GLN	0	0.011	0.003	22.253	0.009	0.009	0.000	0.000	0.000	0.000
82	B	105	ASP	-1	-0.787	-0.852	25.899	0.014	0.014	0.000	0.000	0.000	0.000
83	B	106	PHE	0	-0.006	-0.008	24.702	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	107	ARG	1	0.926	0.947	30.391	-0.022	-0.022	0.000	0.000	0.000	0.000
85	B	108	VAL	0	0.003	0.004	27.939	0.000	0.000	0.000	0.000	0.000	0.000
86	B	109	GLY	0	0.017	0.015	31.199	0.002	0.002	0.000	0.000	0.000	0.000
87	B	110	GLY	0	0.007	0.006	32.794	0.001	0.001	0.000	0.000	0.000	0.000
88	B	111	THR	0	-0.026	0.003	29.537	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	112	ARG	1	0.719	0.805	30.640	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	113	TRP	0	0.001	-0.020	23.372	0.005	0.005	0.000	0.000	0.000	0.000
91	B	114	HIS	0	-0.001	0.003	25.322	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	115	ARG	1	0.806	0.889	20.286	-0.038	-0.038	0.000	0.000	0.000	0.000
93	B	116	LEU	0	-0.018	0.003	19.193	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	117	LEU	0	0.039	0.015	17.110	0.010	0.010	0.000	0.000	0.000	0.000
95	B	118	ARG	1	0.862	0.923	13.252	0.127	0.127	0.000	0.000	0.000	0.000
96	B	119	MET	0	0.046	0.024	16.123	0.005	0.005	0.000	0.000	0.000	0.000
97	B	120	PRO	0	-0.041	-0.002	15.819	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	121	VAL	0	0.037	0.025	18.617	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:24:THR)