FMO DATABASE

FMODB ID: JQLJ9

Calculation Name: 3I3U-E-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: E

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-606820.684608
FMO2-HF: Nuclear repulsion	571643.712867
FMO2-HF: Total energy	-35176.971742
FMO2-MP2: Total energy	-35280.570417

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(E:2:ASN)

Summations of interaction energy for fragment #1(E: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.
-35.042	-33.82	11.767	-5.967	-7.023	0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / 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	E	4	LYS	1	0.979	0.974	3.669	3.183	4.718	-0.003	-0.660	-0.873	0.003
4	E	5	LYS	1	0.895	0.952	1.776	-39.401	-40.373	11.756	-5.124	-5.661	0.058
5	E	6	ILE	0	0.045	0.025	3.418	0.846	1.505	0.014	-0.183	-0.489	0.000
6	E	7	GLU	-1	-0.896	-0.930	5.780	-1.104	-1.104	0.000	0.000	0.000	0.000
7	E	8	LEU	0	-0.014	0.006	7.659	0.605	0.605	0.000	0.000	0.000	0.000
8	E	9	LEU	0	-0.015	-0.014	6.543	0.398	0.398	0.000	0.000	0.000	0.000
9	E	10	THR	0	0.000	-0.012	9.340	0.249	0.249	0.000	0.000	0.000	0.000
10	E	11	THR	0	-0.013	-0.014	11.546	0.186	0.186	0.000	0.000	0.000	0.000
11	E	12	TYR	0	-0.020	-0.005	12.978	0.130	0.130	0.000	0.000	0.000	0.000
12	E	13	LEU	0	0.003	-0.014	12.247	0.086	0.086	0.000	0.000	0.000	0.000
13	E	14	SER	0	-0.068	-0.037	15.472	0.028	0.028	0.000	0.000	0.000	0.000
14	E	15	LEU	0	0.004	0.011	17.494	0.021	0.021	0.000	0.000	0.000	0.000
15	E	16	TYR	0	-0.051	-0.036	18.212	0.073	0.073	0.000	0.000	0.000	0.000
16	E	17	ILE	0	-0.013	0.001	21.076	-0.046	-0.046	0.000	0.000	0.000	0.000
17	E	18	ASP	-1	-0.728	-0.877	23.639	0.031	0.031	0.000	0.000	0.000	0.000
18	E	19	HIS	0	-0.001	0.025	20.473	0.067	0.067	0.000	0.000	0.000	0.000
19	E	20	HIS	0	-0.052	-0.035	22.606	-0.008	-0.008	0.000	0.000	0.000	0.000
20	E	21	THR	0	-0.063	-0.037	25.974	-0.031	-0.031	0.000	0.000	0.000	0.000
21	E	22	VAL	0	0.055	0.020	28.169	-0.003	-0.003	0.000	0.000	0.000	0.000
22	E	23	LEU	0	-0.035	-0.021	28.922	0.003	0.003	0.000	0.000	0.000	0.000
23	E	24	ALA	0	0.004	0.003	31.348	0.004	0.004	0.000	0.000	0.000	0.000
24	E	25	ASP	-1	-0.784	-0.899	32.477	-0.075	-0.075	0.000	0.000	0.000	0.000
25	E	26	MET	0	-0.017	-0.005	33.131	0.004	0.004	0.000	0.000	0.000	0.000
26	E	27	GLN	0	-0.041	-0.009	35.603	-0.004	-0.004	0.000	0.000	0.000	0.000
27	E	28	ASN	0	-0.081	-0.048	35.727	0.002	0.002	0.000	0.000	0.000	0.000
28	E	29	ALA	0	0.006	0.007	38.660	-0.008	-0.008	0.000	0.000	0.000	0.000
29	E	30	THR	0	-0.072	-0.036	35.873	-0.004	-0.004	0.000	0.000	0.000	0.000
30	E	31	GLY	0	0.004	0.007	37.292	-0.010	-0.010	0.000	0.000	0.000	0.000
31	E	32	LYS	1	0.854	0.933	31.389	0.097	0.097	0.000	0.000	0.000	0.000
32	E	33	TYR	0	0.027	0.006	28.063	-0.006	-0.006	0.000	0.000	0.000	0.000
33	E	34	VAL	0	0.005	0.009	33.271	0.010	0.010	0.000	0.000	0.000	0.000
34	E	35	VAL	0	0.004	0.005	32.080	-0.002	-0.002	0.000	0.000	0.000	0.000
35	E	36	LEU	0	-0.004	0.003	32.748	0.001	0.001	0.000	0.000	0.000	0.000
36	E	37	ASP	-1	-0.764	-0.844	32.828	0.088	0.088	0.000	0.000	0.000	0.000
37	E	38	VAL	0	0.002	0.005	30.145	-0.004	-0.004	0.000	0.000	0.000	0.000
38	E	39	ARG	1	0.854	0.896	32.715	-0.096	-0.096	0.000	0.000	0.000	0.000
39	E	40	ASN	0	-0.051	-0.031	34.617	-0.006	-0.006	0.000	0.000	0.000	0.000
40	E	41	ALA	0	0.014	0.017	37.680	0.008	0.008	0.000	0.000	0.000	0.000
41	E	52	GLY	0	-0.007	-0.017	38.263	0.003	0.003	0.000	0.000	0.000	0.000
42	E	53	ALA	0	-0.018	-0.002	35.688	-0.008	-0.008	0.000	0.000	0.000	0.000
43	E	54	ILE	0	0.017	0.012	37.342	0.005	0.005	0.000	0.000	0.000	0.000
44	E	55	ALA	0	-0.005	-0.003	37.570	0.003	0.003	0.000	0.000	0.000	0.000
45	E	56	MET	0	0.006	0.008	36.110	-0.006	-0.006	0.000	0.000	0.000	0.000
46	E	57	PRO	0	0.019	0.028	35.393	0.000	0.000	0.000	0.000	0.000	0.000
47	E	58	ALA	0	0.048	0.023	31.406	-0.011	-0.011	0.000	0.000	0.000	0.000
48	E	59	LYS	1	0.754	0.863	33.324	-0.050	-0.050	0.000	0.000	0.000	0.000
49	E	60	ASP	-1	-0.814	-0.902	35.969	0.026	0.026	0.000	0.000	0.000	0.000
50	E	61	LEU	0	0.013	0.006	31.923	-0.006	-0.006	0.000	0.000	0.000	0.000
51	E	62	ALA	0	0.011	0.001	34.449	-0.011	-0.011	0.000	0.000	0.000	0.000
52	E	63	THR	0	-0.042	-0.023	35.889	-0.009	-0.009	0.000	0.000	0.000	0.000
53	E	64	ARG	1	0.761	0.835	38.542	0.004	0.004	0.000	0.000	0.000	0.000
54	E	65	ILE	0	0.001	0.014	33.009	-0.002	-0.002	0.000	0.000	0.000	0.000
55	E	66	GLY	0	0.007	0.008	37.279	-0.009	-0.009	0.000	0.000	0.000	0.000
56	E	67	GLU	-1	-0.862	-0.892	40.516	-0.022	-0.022	0.000	0.000	0.000	0.000
57	E	68	LEU	0	-0.051	-0.010	35.154	0.004	0.004	0.000	0.000	0.000	0.000
58	E	69	ASP	-1	-0.790	-0.904	38.845	-0.099	-0.099	0.000	0.000	0.000	0.000
59	E	70	PRO	0	0.019	0.009	35.670	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	71	ALA	0	-0.054	-0.017	35.052	-0.014	-0.014	0.000	0.000	0.000	0.000
61	E	72	LYS	1	0.794	0.907	34.785	0.087	0.087	0.000	0.000	0.000	0.000
62	E	73	THR	0	0.023	0.023	28.215	-0.005	-0.005	0.000	0.000	0.000	0.000
63	E	74	TYR	0	-0.021	-0.039	30.537	0.024	0.024	0.000	0.000	0.000	0.000
64	E	75	VAL	0	0.000	-0.002	27.934	-0.009	-0.009	0.000	0.000	0.000	0.000
65	E	76	VAL	0	0.000	0.018	27.156	0.016	0.016	0.000	0.000	0.000	0.000
66	E	77	TYR	0	-0.026	-0.040	27.889	0.012	0.012	0.000	0.000	0.000	0.000
67	E	78	ASP	-1	-0.722	-0.850	27.430	0.178	0.178	0.000	0.000	0.000	0.000
68	E	79	TRP	0	-0.031	-0.015	28.739	0.015	0.015	0.000	0.000	0.000	0.000
69	E	80	THR	0	-0.089	-0.058	28.053	0.009	0.009	0.000	0.000	0.000	0.000
70	E	81	GLY	0	0.013	0.011	25.499	0.033	0.033	0.000	0.000	0.000	0.000
71	E	82	GLY	0	0.035	0.032	23.592	0.017	0.017	0.000	0.000	0.000	0.000
72	E	83	THR	0	-0.059	-0.050	23.033	0.006	0.006	0.000	0.000	0.000	0.000
73	E	84	THR	0	0.030	-0.005	23.885	-0.025	-0.025	0.000	0.000	0.000	0.000
74	E	85	LEU	0	0.005	0.029	25.418	-0.032	-0.032	0.000	0.000	0.000	0.000
75	E	86	GLY	0	0.047	0.025	26.607	-0.023	-0.023	0.000	0.000	0.000	0.000
76	E	87	LYS	1	0.825	0.877	19.450	-0.198	-0.198	0.000	0.000	0.000	0.000
77	E	88	THR	0	-0.028	-0.025	24.323	-0.033	-0.033	0.000	0.000	0.000	0.000
78	E	89	ALA	0	0.002	-0.007	27.046	-0.023	-0.023	0.000	0.000	0.000	0.000
79	E	90	LEU	0	0.012	0.014	22.651	-0.014	-0.014	0.000	0.000	0.000	0.000
80	E	91	LEU	0	0.002	0.007	23.334	-0.027	-0.027	0.000	0.000	0.000	0.000
81	E	92	VAL	0	-0.026	-0.005	25.853	-0.023	-0.023	0.000	0.000	0.000	0.000
82	E	93	LEU	0	-0.007	-0.006	28.735	-0.010	-0.010	0.000	0.000	0.000	0.000
83	E	94	LEU	0	0.022	0.016	23.032	-0.013	-0.013	0.000	0.000	0.000	0.000
84	E	95	SER	0	-0.078	-0.054	27.118	-0.026	-0.026	0.000	0.000	0.000	0.000
85	E	96	ALA	0	-0.062	-0.025	28.383	-0.006	-0.006	0.000	0.000	0.000	0.000
86	E	97	GLY	0	-0.018	-0.001	29.620	0.001	0.001	0.000	0.000	0.000	0.000
87	E	98	PHE	0	-0.043	-0.022	30.598	-0.002	-0.002	0.000	0.000	0.000	0.000
88	E	99	GLU	-1	-0.899	-0.950	26.412	-0.273	-0.273	0.000	0.000	0.000	0.000
89	E	100	ALA	0	-0.030	-0.031	26.564	0.027	0.027	0.000	0.000	0.000	0.000
90	E	101	TYR	0	0.002	-0.002	22.184	-0.014	-0.014	0.000	0.000	0.000	0.000
91	E	102	GLU	-1	-0.801	-0.869	22.730	0.154	0.154	0.000	0.000	0.000	0.000
92	E	103	LEU	0	-0.031	-0.025	23.923	-0.011	-0.011	0.000	0.000	0.000	0.000
93	E	104	ALA	0	-0.038	-0.013	22.182	0.037	0.037	0.000	0.000	0.000	0.000

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