FMO DATABASE

FMODB ID: 22RVR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-675035.833233
FMO2-HF: Nuclear repulsion	637234.81674
FMO2-HF: Total energy	-37801.016494
FMO2-MP2: Total energy	-37910.095435

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.
-19.578	-12.493	4.94	-4.843	-7.183	-0.043

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 : -0.017 / q_NPA : 0.018

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	0.876	0.919	2.454	-5.214	-1.879	1.567	-2.039	-2.863	-0.016
4	A	4	GLY	0	0.067	0.024	5.018	-0.547	-0.424	-0.001	-0.006	-0.116	0.000
5	A	5	TYR	0	-0.054	-0.044	6.796	0.524	0.524	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.032	0.018	10.101	0.102	0.102	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.020	-0.017	12.472	0.092	0.092	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.027	-0.010	15.692	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.002	-0.003	19.085	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.029	-0.018	22.398	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.748	-0.852	25.596	-0.314	-0.314	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.076	-0.047	28.764	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.812	0.897	30.937	0.276	0.276	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.788	-0.902	33.483	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.049	-0.036	32.949	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.871	-0.920	33.373	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.877	0.894	33.242	0.194	0.194	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.019	0.017	24.657	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.841	0.909	28.541	0.182	0.182	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.821	-0.894	29.197	-0.221	-0.221	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.032	0.008	21.277	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.029	-0.022	24.226	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.069	-0.047	24.431	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.019	-0.051	25.739	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.030	0.013	21.214	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.763	0.883	20.748	0.266	0.266	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.035	0.002	20.252	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.022	0.003	18.407	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.030	-0.011	15.923	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.823	-0.898	15.273	-0.394	-0.394	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.789	0.890	15.473	0.300	0.300	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.007	0.002	11.098	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.001	-0.002	10.690	-0.191	-0.191	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.011	-0.011	11.651	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.023	-0.012	12.239	0.288	0.288	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.011	-0.035	14.206	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.031	0.033	13.533	0.066	0.066	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.015	0.010	17.418	0.079	0.079	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.897	0.952	19.809	0.447	0.447	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.005	0.000	22.443	0.038	0.038	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.016	0.002	24.639	0.030	0.030	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.007	-0.013	26.467	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.028	0.016	26.353	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.028	-0.011	27.314	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.865	-0.931	27.665	-0.316	-0.316	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.054	-0.030	26.012	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.924	-0.965	27.611	-0.282	-0.282	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.048	-0.015	27.894	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.036	-0.020	28.638	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.037	-0.014	26.058	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.779	0.844	25.642	0.386	0.386	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.016	0.003	27.195	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.843	0.927	24.424	0.406	0.406	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.015	0.004	21.902	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.070	-0.039	18.682	0.027	0.027	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.029	0.012	14.884	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.034	-0.016	13.354	0.086	0.086	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.758	-0.837	9.383	-1.861	-1.861	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.002	-0.001	8.399	0.320	0.320	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.027	-0.028	5.899	-0.604	-0.604	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.009	-0.004	2.567	-2.228	-1.440	1.075	-0.626	-1.237	0.001
62	A	62	VAL	0	0.102	0.037	3.660	1.291	1.716	0.004	-0.046	-0.383	0.000
63	A	63	GLN	0	-0.038	-0.016	4.632	0.553	0.689	-0.001	-0.006	-0.129	0.000
64	A	64	HIS	0	0.004	0.023	5.670	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.024	0.021	8.211	0.324	0.324	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.017	0.001	7.751	0.314	0.314	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.856	-0.923	10.380	-0.478	-0.478	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.026	-0.007	12.161	0.169	0.169	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.036	-0.012	13.803	0.140	0.140	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.008	-0.008	13.421	0.101	0.101	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.070	-0.014	16.504	0.100	0.100	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.044	0.008	18.184	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.777	-0.873	20.254	-0.289	-0.289	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.033	0.028	18.948	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.011	0.002	18.830	0.047	0.047	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.010	0.002	22.298	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.034	0.021	23.616	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.050	-0.035	22.120	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.811	0.900	23.568	0.350	0.350	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.041	0.030	27.494	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.917	0.966	21.406	0.485	0.485	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.003	-0.010	25.067	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.790	-0.843	27.928	-0.195	-0.195	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.037	-0.004	30.323	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.021	-0.020	27.839	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.862	-0.900	28.364	-0.284	-0.284	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.033	-0.047	23.267	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.779	-0.827	20.846	-0.426	-0.426	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.074	-0.052	16.939	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.009	0.012	14.221	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.001	-0.011	8.384	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.004	0.008	9.360	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.896	-0.962	2.551	-13.759	-11.481	2.296	-2.120	-2.455	-0.028
94	A	94	GLY	0	-0.031	-0.024	5.346	0.802	0.802	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.022	-0.009	6.510	0.033	0.033	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.005	0.012	7.076	-0.073	-0.073	0.000	0.000	0.000	0.000

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