FMO DATABASE

FMODB ID: R89R8

Calculation Name: 3I3U-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: 3I3U

Chain ID: B

ChEMBL ID:
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UniProt ID: F9UPN6

Base Structure: X-ray

Registration Date: 2023-09-21

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-629319.040492
FMO2-HF: Nuclear repulsion	593360.160368
FMO2-HF: Total energy	-35958.880124
FMO2-MP2: Total energy	-36064.881185

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:2:ASN)

Summations of interaction energy for fragment #1(B:2:ASN)

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.
-34.672	-34.311	11.064	-5.601	-5.825	0.063

Interaction energy analysis for fragmet #1(B:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / 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

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	4	LYS	1	0.960	0.972	3.715	4.010	5.463	0.003	-0.606	-0.850	0.001
4	B	5	LYS	1	0.906	0.954	1.766	-39.362	-40.742	11.061	-4.951	-4.731	0.062
5	B	6	ILE	0	0.039	0.024	4.007	0.628	0.916	0.000	-0.044	-0.244	0.000
6	B	7	GLU	-1	-0.860	-0.905	6.302	-0.896	-0.896	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.001	0.004	8.309	0.505	0.505	0.000	0.000	0.000	0.000
8	B	9	LEU	0	-0.022	-0.019	7.188	0.286	0.286	0.000	0.000	0.000	0.000
9	B	10	THR	0	-0.010	-0.017	9.995	0.126	0.126	0.000	0.000	0.000	0.000
10	B	11	THR	0	0.007	-0.007	12.185	0.183	0.183	0.000	0.000	0.000	0.000
11	B	12	TYR	0	-0.024	0.001	13.317	0.111	0.111	0.000	0.000	0.000	0.000
12	B	13	LEU	0	-0.012	-0.023	13.143	0.066	0.066	0.000	0.000	0.000	0.000
13	B	14	SER	0	-0.059	-0.033	16.138	0.007	0.007	0.000	0.000	0.000	0.000
14	B	15	LEU	0	0.006	0.015	18.189	0.012	0.012	0.000	0.000	0.000	0.000
15	B	16	TYR	0	-0.048	-0.033	18.810	0.073	0.073	0.000	0.000	0.000	0.000
16	B	17	ILE	0	0.000	0.011	21.728	-0.044	-0.044	0.000	0.000	0.000	0.000
17	B	18	ASP	-1	-0.819	-0.915	22.718	0.120	0.120	0.000	0.000	0.000	0.000
18	B	19	HIS	1	0.905	0.945	24.429	-0.125	-0.125	0.000	0.000	0.000	0.000
19	B	20	HIS	0	0.026	-0.012	26.791	0.001	0.001	0.000	0.000	0.000	0.000
20	B	21	THR	0	0.003	0.008	25.141	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	22	VAL	0	0.014	-0.002	28.186	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	23	LEU	0	-0.009	0.005	30.760	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	24	ALA	0	0.062	0.034	31.985	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	25	ASP	-1	-0.803	-0.910	33.638	-0.073	-0.073	0.000	0.000	0.000	0.000
25	B	26	MET	0	-0.020	-0.005	33.675	0.010	0.010	0.000	0.000	0.000	0.000
26	B	27	GLN	0	-0.058	-0.024	36.243	0.014	0.014	0.000	0.000	0.000	0.000
27	B	28	ASN	0	-0.074	-0.038	35.856	0.000	0.000	0.000	0.000	0.000	0.000
28	B	29	ALA	0	0.000	0.014	36.943	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	30	THR	0	-0.017	-0.026	38.860	0.012	0.012	0.000	0.000	0.000	0.000
30	B	31	GLY	0	-0.040	-0.003	38.215	0.002	0.002	0.000	0.000	0.000	0.000
31	B	32	LYS	1	0.829	0.920	31.838	0.090	0.090	0.000	0.000	0.000	0.000
32	B	33	TYR	0	0.012	0.001	28.486	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	34	VAL	0	0.021	0.018	33.854	0.008	0.008	0.000	0.000	0.000	0.000
34	B	35	VAL	0	-0.001	0.006	33.029	0.000	0.000	0.000	0.000	0.000	0.000
35	B	36	LEU	0	0.006	0.009	33.088	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	37	ASP	-1	-0.761	-0.834	33.328	0.106	0.106	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.006	0.004	30.901	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	39	ARG	1	0.847	0.897	33.556	-0.112	-0.112	0.000	0.000	0.000	0.000
39	B	40	ASN	0	-0.019	-0.016	35.368	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	41	ALA	0	-0.002	0.005	38.216	0.005	0.005	0.000	0.000	0.000	0.000
41	B	50	ILE	0	0.020	0.007	33.437	0.001	0.001	0.000	0.000	0.000	0.000
42	B	51	LYS	1	0.950	0.964	37.886	-0.038	-0.038	0.000	0.000	0.000	0.000
43	B	52	GLY	0	0.024	0.003	38.975	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	53	ALA	0	-0.029	0.003	36.552	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	54	ILE	0	0.013	0.006	37.898	0.005	0.005	0.000	0.000	0.000	0.000
46	B	55	ALA	0	-0.011	-0.005	38.122	0.003	0.003	0.000	0.000	0.000	0.000
47	B	56	MET	0	-0.001	0.005	36.523	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	57	PRO	0	0.015	0.030	36.274	0.001	0.001	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.051	0.025	32.329	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	59	LYS	1	0.756	0.863	34.277	-0.069	-0.069	0.000	0.000	0.000	0.000
51	B	60	ASP	-1	-0.804	-0.893	36.954	0.044	0.044	0.000	0.000	0.000	0.000
52	B	61	LEU	0	-0.013	-0.008	32.619	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	62	ALA	0	0.031	0.016	35.553	-0.011	-0.011	0.000	0.000	0.000	0.000
54	B	63	THR	0	-0.024	-0.021	36.933	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	64	ARG	1	0.744	0.828	39.759	-0.014	-0.014	0.000	0.000	0.000	0.000
56	B	65	ILE	0	0.011	0.012	34.019	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	66	GLY	0	0.013	0.008	38.327	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	67	GLU	-1	-0.884	-0.896	41.250	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	68	LEU	0	-0.034	-0.010	36.103	0.004	0.004	0.000	0.000	0.000	0.000
60	B	69	ASP	-1	-0.782	-0.895	39.311	-0.094	-0.094	0.000	0.000	0.000	0.000
61	B	70	PRO	0	0.038	0.024	35.949	0.000	0.000	0.000	0.000	0.000	0.000
62	B	71	ALA	0	-0.067	-0.020	35.474	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	72	LYS	1	0.781	0.888	35.505	0.090	0.090	0.000	0.000	0.000	0.000
64	B	73	THR	0	0.019	0.026	28.882	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	74	TYR	0	-0.037	-0.057	31.101	0.023	0.023	0.000	0.000	0.000	0.000
66	B	75	VAL	0	-0.006	-0.010	28.695	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	76	VAL	0	0.006	0.021	27.740	0.014	0.014	0.000	0.000	0.000	0.000
68	B	77	TYR	0	-0.041	-0.057	28.630	0.013	0.013	0.000	0.000	0.000	0.000
69	B	78	ASP	-1	-0.732	-0.841	28.761	0.176	0.176	0.000	0.000	0.000	0.000
70	B	79	TRP	0	-0.054	-0.049	30.710	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	80	THR	0	-0.023	-0.024	27.492	0.013	0.013	0.000	0.000	0.000	0.000
72	B	81	GLY	0	0.034	0.030	24.974	-0.016	-0.016	0.000	0.000	0.000	0.000
73	B	82	GLY	0	-0.010	-0.011	22.864	0.039	0.039	0.000	0.000	0.000	0.000
74	B	83	THR	0	-0.096	-0.059	23.879	0.023	0.023	0.000	0.000	0.000	0.000
75	B	84	THR	0	0.054	0.008	24.269	0.006	0.006	0.000	0.000	0.000	0.000
76	B	85	LEU	0	0.009	0.020	26.249	-0.030	-0.030	0.000	0.000	0.000	0.000
77	B	86	GLY	0	0.040	0.033	26.888	-0.025	-0.025	0.000	0.000	0.000	0.000
78	B	87	LYS	1	0.848	0.916	20.680	-0.258	-0.258	0.000	0.000	0.000	0.000
79	B	88	THR	0	-0.039	-0.024	24.984	-0.031	-0.031	0.000	0.000	0.000	0.000
80	B	89	ALA	0	0.009	-0.011	27.984	-0.024	-0.024	0.000	0.000	0.000	0.000
81	B	90	LEU	0	0.000	0.013	23.062	-0.015	-0.015	0.000	0.000	0.000	0.000
82	B	91	LEU	0	0.006	0.008	24.258	-0.028	-0.028	0.000	0.000	0.000	0.000
83	B	92	VAL	0	-0.020	0.002	26.783	-0.025	-0.025	0.000	0.000	0.000	0.000
84	B	93	LEU	0	0.001	0.000	29.631	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	94	LEU	0	0.018	0.011	23.743	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	95	SER	0	-0.075	-0.053	27.895	-0.028	-0.028	0.000	0.000	0.000	0.000
87	B	96	ALA	0	-0.058	-0.022	29.112	-0.008	-0.008	0.000	0.000	0.000	0.000
88	B	97	GLY	0	-0.019	-0.002	30.096	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	98	PHE	0	-0.052	-0.021	31.107	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	99	GLU	-1	-0.827	-0.894	26.780	-0.236	-0.236	0.000	0.000	0.000	0.000
91	B	100	ALA	0	-0.022	-0.022	27.310	0.026	0.026	0.000	0.000	0.000	0.000
92	B	101	TYR	0	-0.053	-0.049	22.683	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	102	GLU	-1	-0.800	-0.898	23.289	0.204	0.204	0.000	0.000	0.000	0.000
94	B	103	LEU	0	-0.028	-0.020	24.569	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	104	ALA	0	-0.053	-0.017	22.480	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASN)