FMO DATABASE

FMODB ID: M38QZ

Calculation Name: 2FIU-A-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: 2FIU

Chain ID: A

ChEMBL ID:
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UniProt ID: A9CKF1

Base Structure: X-ray

Registration Date: 2023-03-13

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-674568.257464
FMO2-HF: Nuclear repulsion	636767.781763
FMO2-HF: Total energy	-37800.475702
FMO2-MP2: Total energy	-37909.578841

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:1:MET)

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

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.
-16.488	-10.447	4.68	-4.179	-6.541	-0.04

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.025

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	3	LYS	1	0.965	0.979	2.446	-4.764	-1.942	1.698	-1.882	-2.638	-0.022
4	A	4	GLY	0	0.037	0.027	5.080	-0.323	-0.208	-0.001	-0.005	-0.108	0.000
5	A	5	TYR	0	-0.047	-0.028	6.660	0.371	0.371	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.001	0.012	10.199	0.084	0.084	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.005	-0.001	12.743	0.095	0.095	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.031	-0.019	15.720	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.027	0.014	19.079	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.042	-0.029	22.297	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.755	-0.865	25.311	-0.268	-0.268	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.083	-0.054	28.549	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.885	0.943	30.778	0.251	0.251	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.811	-0.910	33.365	-0.188	-0.188	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.019	-0.033	32.574	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.960	-0.967	32.833	-0.185	-0.185	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.966	0.971	33.043	0.205	0.205	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.006	-0.006	24.392	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.934	0.951	28.500	0.189	0.189	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.831	-0.903	29.184	-0.240	-0.240	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.001	0.028	21.495	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.073	-0.034	24.215	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.056	-0.040	24.404	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.007	25.979	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.012	0.005	21.116	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.876	0.950	20.652	0.317	0.317	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.059	0.026	20.300	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.001	0.012	18.077	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.012	-0.021	15.585	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.934	-0.974	15.450	-0.482	-0.482	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.825	0.917	15.830	0.445	0.445	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.021	-0.016	11.422	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.016	0.006	10.977	-0.237	-0.237	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.043	-0.013	11.598	-0.125	-0.125	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.010	-0.001	12.573	0.244	0.244	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.069	-0.047	14.259	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.022	0.021	13.430	0.056	0.056	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.026	0.019	17.418	0.081	0.081	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.902	0.936	19.819	0.424	0.424	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.048	-0.027	22.406	0.031	0.031	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.019	0.013	24.594	0.026	0.026	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.006	-0.007	26.321	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.040	0.022	25.747	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.034	-0.016	27.434	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.894	-0.954	27.667	-0.238	-0.238	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.055	-0.023	25.571	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.922	-0.974	27.669	-0.171	-0.171	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.040	-0.005	27.620	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.022	-0.010	29.612	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.033	-0.004	26.428	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.770	0.833	25.562	0.339	0.339	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.030	0.012	27.100	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.898	0.959	23.907	0.382	0.382	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.009	-0.005	21.707	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.066	-0.034	18.398	0.027	0.027	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.041	0.025	14.723	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.020	-0.011	13.148	0.069	0.069	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.847	-0.926	9.379	-1.401	-1.401	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.025	0.005	8.247	0.279	0.279	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.041	-0.036	5.935	-0.520	-0.520	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.002	-0.012	2.665	-2.366	-1.451	0.881	-0.582	-1.214	0.002
62	A	62	VAL	0	0.122	0.040	3.509	1.082	1.584	0.009	-0.078	-0.433	0.001
63	A	63	GLN	0	-0.030	-0.015	4.214	0.590	0.740	-0.001	-0.009	-0.140	0.000
64	A	64	HIS	0	0.025	0.039	5.742	0.096	0.096	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.016	0.018	8.056	0.358	0.358	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.015	-0.004	7.793	0.324	0.324	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.880	-0.931	10.191	-0.745	-0.745	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.049	-0.019	12.116	0.176	0.176	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.029	-0.011	13.573	0.152	0.152	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.016	-0.003	13.605	0.139	0.139	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.061	0.001	16.491	0.093	0.093	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.045	0.004	18.160	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.812	-0.898	20.578	-0.386	-0.386	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.035	0.012	18.572	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.032	-0.034	18.763	0.074	0.074	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.013	-0.002	21.986	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.049	0.030	23.225	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.056	-0.041	21.890	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.885	0.960	23.719	0.374	0.374	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.028	0.031	27.214	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.894	0.937	21.032	0.484	0.484	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.041	-0.041	23.116	0.026	0.026	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.839	-0.895	27.656	-0.205	-0.205	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.063	-0.020	30.378	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.042	-0.042	27.722	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.865	-0.895	27.998	-0.269	-0.269	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.035	-0.052	22.872	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.773	-0.812	20.758	-0.375	-0.375	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.074	-0.056	17.299	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.003	0.019	14.164	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.003	-0.009	8.210	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.004	0.006	9.792	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.922	-0.976	2.605	-11.267	-9.730	2.094	-1.623	-2.008	-0.021
94	A	94	GLY	0	-0.019	-0.015	5.637	0.684	0.684	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.021	-0.009	6.446	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.012	0.011	6.779	-0.027	-0.027	0.000	0.000	0.000	0.000

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