FMO DATABASE

FMODB ID: 7GN1K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-675328.090932
FMO2-HF: Nuclear repulsion	637527.290281
FMO2-HF: Total energy	-37800.800651
FMO2-MP2: Total energy	-37909.924767

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.
-18.293	-11.906	4.671	-4.383	-6.677	-0.038

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 : -0.022 / q_NPA : 0.013

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	0.875	0.920	2.422	-4.874	-1.809	1.713	-1.995	-2.783	-0.017
4	A	4	GLY	0	0.044	0.029	5.122	-0.357	-0.242	-0.001	-0.005	-0.109	0.000
5	A	5	TYR	0	-0.059	-0.052	6.704	0.409	0.409	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.018	0.014	10.214	0.103	0.103	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.000	-0.004	12.749	0.091	0.091	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.038	-0.020	15.698	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.024	0.019	19.058	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.030	-0.032	22.258	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.747	-0.847	25.285	-0.318	-0.318	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.085	-0.057	28.523	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.837	0.910	30.771	0.270	0.270	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.798	-0.906	33.365	-0.195	-0.195	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.037	-0.038	32.607	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.970	-0.978	32.834	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.922	0.927	33.195	0.201	0.201	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.014	-0.005	24.336	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.935	0.957	28.500	0.193	0.193	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.812	-0.894	29.217	-0.226	-0.226	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.024	0.005	21.122	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.065	-0.030	24.247	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.051	-0.040	24.449	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.033	26.041	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.003	-0.001	21.160	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.750	0.866	20.694	0.285	0.285	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.054	0.021	20.359	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.002	0.011	18.262	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.027	-0.016	15.771	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.832	-0.900	15.444	-0.400	-0.400	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.798	0.898	15.764	0.318	0.318	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.015	-0.010	11.534	0.045	0.045	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.017	0.008	10.950	-0.207	-0.207	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.045	-0.013	11.560	-0.156	-0.156	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.020	-0.009	12.425	0.275	0.275	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.043	-0.040	14.283	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.018	0.020	13.519	0.048	0.048	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.029	0.019	17.499	0.082	0.082	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.904	0.939	19.850	0.455	0.455	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.037	-0.025	22.442	0.039	0.039	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.018	0.013	24.618	0.030	0.030	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.003	-0.001	26.349	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.020	0.006	25.989	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.022	-0.006	27.428	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.862	-0.930	27.632	-0.313	-0.313	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.059	-0.024	25.591	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.923	-0.974	27.490	-0.274	-0.274	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.042	-0.008	27.522	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.042	-0.019	29.518	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.035	-0.014	26.366	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.775	0.835	25.431	0.387	0.387	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.019	0.002	27.067	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.887	0.952	24.581	0.402	0.402	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.014	-0.003	21.723	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.063	-0.033	18.420	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.038	0.025	14.790	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.016	-0.012	13.439	0.068	0.068	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.761	-0.845	9.494	-1.881	-1.881	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.009	-0.001	8.336	0.320	0.320	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.028	-0.029	5.900	-0.577	-0.577	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.005	-0.010	2.626	-2.319	-1.452	0.752	-0.535	-1.085	0.002
62	A	62	VAL	0	0.110	0.036	3.572	1.246	1.694	0.005	-0.058	-0.396	0.000
63	A	63	GLN	0	-0.042	-0.020	4.582	0.599	0.731	-0.001	-0.005	-0.126	0.000
64	A	64	HIS	0	0.023	0.036	5.873	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.013	0.017	8.240	0.330	0.330	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.021	-0.004	7.900	0.313	0.313	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.871	-0.924	10.401	-0.475	-0.475	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.051	-0.021	12.396	0.166	0.166	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.026	-0.007	13.907	0.137	0.137	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.015	-0.009	13.737	0.108	0.108	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.062	-0.005	16.759	0.093	0.093	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.044	0.005	18.495	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.785	-0.880	20.462	-0.288	-0.288	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.038	0.033	18.969	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.001	-0.007	18.906	0.048	0.048	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.001	0.009	22.288	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.045	0.025	23.509	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.069	-0.042	22.139	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.838	0.917	23.616	0.347	0.347	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.036	0.030	27.483	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.914	0.965	21.696	0.475	0.475	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.028	-0.031	24.478	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.794	-0.852	27.791	-0.197	-0.197	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.043	-0.003	30.334	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.033	-0.032	27.699	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.854	-0.888	27.936	-0.286	-0.286	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.026	-0.044	22.855	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.778	-0.821	20.712	-0.422	-0.422	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.071	-0.048	17.224	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.004	0.018	14.040	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.007	-0.015	8.207	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.007	0.010	9.686	0.012	0.012	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.916	-0.973	2.551	-12.400	-10.640	2.203	-1.785	-2.178	-0.023
94	A	94	GLY	0	-0.019	-0.015	5.612	0.688	0.688	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.022	-0.012	6.366	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	0.014	6.666	-0.308	-0.308	0.000	0.000	0.000	0.000

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