FMO DATABASE

FMODB ID: QVYQY

Calculation Name: 3I3U-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: 3I3U

Chain ID: A

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	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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-622075.894334
FMO2-HF: Nuclear repulsion	586481.262747
FMO2-HF: Total energy	-35594.631587
FMO2-MP2: Total energy	-35699.609499

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:2:ASN)

Summations of interaction energy for fragment #1(A: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.
-21.035	-15.15	1.096	-2.429	-4.552	0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	4	LYS	1	0.968	0.972	3.793	-2.455	-1.216	0.005	-0.467	-0.777	0.001
4	A	5	LYS	1	0.938	0.979	2.856	-17.765	-14.370	0.686	-1.544	-2.537	0.013
5	A	6	ILE	0	0.054	0.022	2.786	-0.720	0.414	0.406	-0.413	-1.128	-0.002
6	A	7	GLU	-1	-0.880	-0.910	5.124	-0.410	-0.293	-0.001	-0.005	-0.110	0.000
7	A	8	LEU	0	-0.015	-0.003	7.477	0.314	0.314	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.047	-0.046	5.842	0.103	0.103	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.002	-0.021	8.436	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.028	0.016	10.743	0.120	0.120	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.052	-0.008	12.425	0.075	0.075	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.007	-0.020	11.500	0.045	0.045	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.087	-0.019	14.940	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.016	0.006	16.928	0.032	0.032	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.062	-0.028	17.495	0.049	0.049	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.017	0.020	20.432	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.898	-0.945	22.918	-0.187	-0.187	0.000	0.000	0.000	0.000
18	A	19	HIS	0	0.045	0.000	23.839	0.014	0.014	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.006	-0.001	26.408	0.024	0.024	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.008	-0.022	25.808	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.006	0.009	27.868	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.005	-0.017	30.295	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.017	0.029	31.200	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.783	-0.898	32.359	-0.124	-0.124	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.019	0.005	34.064	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.061	-0.027	35.854	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.106	-0.050	36.096	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.010	-0.011	37.831	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.091	-0.049	36.804	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.001	0.016	36.775	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.849	0.920	30.827	0.161	0.161	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.025	0.012	27.247	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.015	0.006	32.747	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.025	-0.021	31.708	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.010	0.001	32.113	0.006	0.006	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.870	-0.942	32.395	0.045	0.045	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.024	0.007	30.153	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.882	0.955	33.073	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.004	-0.015	34.182	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.015	0.022	36.853	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.991	0.974	36.422	0.027	0.027	0.000	0.000	0.000	0.000
42	A	52	GLY	0	-0.063	-0.019	37.596	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.062	0.030	36.033	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	54	ILE	0	0.031	0.010	37.096	0.001	0.001	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.002	0.012	37.108	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	MET	0	0.002	0.001	35.360	0.002	0.002	0.000	0.000	0.000	0.000
47	A	57	PRO	0	-0.021	-0.011	35.055	0.005	0.005	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.087	0.040	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	59	LYS	1	0.814	0.918	33.915	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	60	ASP	-1	-0.895	-0.957	36.417	0.061	0.061	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.024	0.004	31.659	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.010	0.000	35.063	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.011	-0.017	36.372	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.850	0.941	39.132	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.005	0.015	34.898	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	66	GLY	0	-0.021	-0.008	37.745	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.893	-0.967	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.094	-0.027	34.161	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.765	-0.907	37.431	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	70	PRO	0	-0.058	-0.043	35.000	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.029	-0.003	35.001	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.838	0.939	34.468	0.053	0.053	0.000	0.000	0.000	0.000
63	A	73	THR	0	0.015	0.021	27.917	0.004	0.004	0.000	0.000	0.000	0.000
64	A	74	TYR	0	-0.001	0.008	30.229	0.005	0.005	0.000	0.000	0.000	0.000
65	A	75	VAL	0	0.015	0.007	27.098	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	76	VAL	0	-0.010	-0.001	26.702	0.011	0.011	0.000	0.000	0.000	0.000
67	A	77	TYR	0	0.004	-0.002	27.513	0.003	0.003	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.741	-0.845	26.124	0.149	0.149	0.000	0.000	0.000	0.000
69	A	79	TRP	0	-0.020	-0.023	28.207	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	80	THR	0	-0.039	-0.034	26.049	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.015	0.001	26.065	0.013	0.013	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.005	0.003	22.534	0.031	0.031	0.000	0.000	0.000	0.000
73	A	83	THR	0	-0.086	-0.067	22.908	0.037	0.037	0.000	0.000	0.000	0.000
74	A	84	THR	0	0.059	0.006	24.541	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.022	0.009	26.039	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	86	GLY	0	0.043	0.034	26.415	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.939	0.977	19.679	-0.194	-0.194	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.032	-0.033	24.535	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.028	0.003	27.361	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	90	LEU	0	0.034	0.037	22.183	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	91	LEU	0	0.006	0.004	23.668	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.039	-0.023	25.918	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.000	-0.007	28.408	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	94	LEU	0	0.024	-0.002	22.764	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.089	-0.040	26.950	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	96	ALA	0	-0.060	-0.031	28.391	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	97	GLY	0	-0.002	0.010	29.563	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.050	-0.021	30.179	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.877	-0.931	26.003	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.028	-0.036	26.215	0.005	0.005	0.000	0.000	0.000	0.000
91	A	101	TYR	0	0.003	-0.002	21.002	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.902	-0.956	22.682	0.105	0.105	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.035	-0.020	23.460	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.008	0.001	20.878	0.030	0.030	0.000	0.000	0.000	0.000

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