FMO DATABASE

FMODB ID: NN95Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-605723.761971
FMO2-HF: Nuclear repulsion	570547.158408
FMO2-HF: Total energy	-35176.603563
FMO2-MP2: Total energy	-35280.266161

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.
-33.647	-32.488	10.883	-5.151	-6.891	0.054

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 : 0.007 / q_NPA : -0.024

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	0.977	0.978	3.468	4.288	5.672	0.006	-0.513	-0.878	0.000
4	E	5	LYS	1	0.906	0.962	1.814	-37.923	-38.730	10.863	-4.497	-5.558	0.054
5	E	6	ILE	0	0.063	0.032	3.440	0.292	0.874	0.014	-0.141	-0.455	0.000
6	E	7	GLU	-1	-0.890	-0.924	6.094	-1.007	-1.007	0.000	0.000	0.000	0.000
7	E	8	LEU	0	-0.035	-0.018	7.434	0.415	0.415	0.000	0.000	0.000	0.000
8	E	9	LEU	0	-0.011	-0.029	6.894	0.211	0.211	0.000	0.000	0.000	0.000
9	E	10	THR	0	-0.001	-0.004	9.751	0.045	0.045	0.000	0.000	0.000	0.000
10	E	11	THR	0	0.001	-0.005	11.775	0.001	0.001	0.000	0.000	0.000	0.000
11	E	12	TYR	0	-0.042	-0.014	12.679	0.044	0.044	0.000	0.000	0.000	0.000
12	E	13	LEU	0	0.016	-0.010	12.768	0.020	0.020	0.000	0.000	0.000	0.000
13	E	14	SER	0	-0.084	-0.020	15.600	-0.056	-0.056	0.000	0.000	0.000	0.000
14	E	15	LEU	0	0.021	0.015	17.425	-0.042	-0.042	0.000	0.000	0.000	0.000
15	E	16	TYR	0	-0.050	-0.030	18.090	0.036	0.036	0.000	0.000	0.000	0.000
16	E	17	ILE	0	0.000	0.003	21.292	-0.032	-0.032	0.000	0.000	0.000	0.000
17	E	18	ASP	-1	-0.723	-0.877	24.081	0.245	0.245	0.000	0.000	0.000	0.000
18	E	19	HIS	0	0.001	0.022	21.080	0.087	0.087	0.000	0.000	0.000	0.000
19	E	20	HIS	0	-0.017	-0.033	23.183	-0.021	-0.021	0.000	0.000	0.000	0.000
20	E	21	THR	0	-0.087	-0.044	26.968	-0.027	-0.027	0.000	0.000	0.000	0.000
21	E	22	VAL	0	0.051	0.031	28.754	-0.020	-0.020	0.000	0.000	0.000	0.000
22	E	23	LEU	0	-0.041	-0.017	29.355	-0.011	-0.011	0.000	0.000	0.000	0.000
23	E	24	ALA	0	-0.017	-0.011	31.910	-0.006	-0.006	0.000	0.000	0.000	0.000
24	E	25	ASP	-1	-0.803	-0.912	33.167	0.069	0.069	0.000	0.000	0.000	0.000
25	E	26	MET	0	-0.026	-0.003	33.597	-0.008	-0.008	0.000	0.000	0.000	0.000
26	E	27	GLN	0	-0.043	-0.016	36.519	-0.007	-0.007	0.000	0.000	0.000	0.000
27	E	28	ASN	0	-0.068	-0.043	36.434	-0.012	-0.012	0.000	0.000	0.000	0.000
28	E	29	ALA	0	0.010	0.015	39.253	-0.010	-0.010	0.000	0.000	0.000	0.000
29	E	30	THR	0	-0.050	-0.021	36.340	-0.006	-0.006	0.000	0.000	0.000	0.000
30	E	31	GLY	0	-0.009	-0.009	37.592	-0.008	-0.008	0.000	0.000	0.000	0.000
31	E	32	LYS	1	0.860	0.942	31.935	-0.070	-0.070	0.000	0.000	0.000	0.000
32	E	33	TYR	0	0.036	0.013	28.615	-0.002	-0.002	0.000	0.000	0.000	0.000
33	E	34	VAL	0	0.007	0.010	33.598	0.002	0.002	0.000	0.000	0.000	0.000
34	E	35	VAL	0	-0.004	-0.004	32.006	0.001	0.001	0.000	0.000	0.000	0.000
35	E	36	LEU	0	0.010	0.003	32.662	-0.011	-0.011	0.000	0.000	0.000	0.000
36	E	37	ASP	-1	-0.787	-0.840	32.727	0.199	0.199	0.000	0.000	0.000	0.000
37	E	38	VAL	0	0.013	0.001	30.170	-0.010	-0.010	0.000	0.000	0.000	0.000
38	E	39	ARG	1	0.853	0.894	32.537	-0.203	-0.203	0.000	0.000	0.000	0.000
39	E	40	ASN	0	-0.047	-0.034	34.508	-0.008	-0.008	0.000	0.000	0.000	0.000
40	E	41	ALA	0	0.013	0.018	37.761	0.005	0.005	0.000	0.000	0.000	0.000
41	E	52	GLY	0	-0.009	-0.016	38.865	0.004	0.004	0.000	0.000	0.000	0.000
42	E	53	ALA	0	-0.009	0.002	35.802	-0.007	-0.007	0.000	0.000	0.000	0.000
43	E	54	ILE	0	0.010	0.004	37.504	-0.001	-0.001	0.000	0.000	0.000	0.000
44	E	55	ALA	0	-0.014	0.001	37.527	0.005	0.005	0.000	0.000	0.000	0.000
45	E	56	MET	0	0.016	-0.007	36.068	-0.015	-0.015	0.000	0.000	0.000	0.000
46	E	57	PRO	0	-0.018	0.013	35.431	0.006	0.006	0.000	0.000	0.000	0.000
47	E	58	ALA	0	0.108	0.051	31.579	-0.012	-0.012	0.000	0.000	0.000	0.000
48	E	59	LYS	1	0.774	0.880	33.429	-0.118	-0.118	0.000	0.000	0.000	0.000
49	E	60	ASP	-1	-0.842	-0.920	36.036	0.084	0.084	0.000	0.000	0.000	0.000
50	E	61	LEU	0	0.006	0.010	31.619	-0.008	-0.008	0.000	0.000	0.000	0.000
51	E	62	ALA	0	0.026	0.003	34.501	-0.010	-0.010	0.000	0.000	0.000	0.000
52	E	63	THR	0	-0.039	-0.020	35.914	-0.010	-0.010	0.000	0.000	0.000	0.000
53	E	64	ARG	1	0.778	0.860	38.714	-0.071	-0.071	0.000	0.000	0.000	0.000
54	E	65	ILE	0	-0.013	0.012	32.853	0.001	0.001	0.000	0.000	0.000	0.000
55	E	66	GLY	0	0.006	0.003	37.252	-0.008	-0.008	0.000	0.000	0.000	0.000
56	E	67	GLU	-1	-0.885	-0.907	40.264	0.045	0.045	0.000	0.000	0.000	0.000
57	E	68	LEU	0	-0.024	-0.002	34.850	0.006	0.006	0.000	0.000	0.000	0.000
58	E	69	ASP	-1	-0.804	-0.918	38.554	-0.004	-0.004	0.000	0.000	0.000	0.000
59	E	70	PRO	0	-0.001	-0.011	35.567	0.006	0.006	0.000	0.000	0.000	0.000
60	E	71	ALA	0	-0.038	-0.009	35.199	-0.009	-0.009	0.000	0.000	0.000	0.000
61	E	72	LYS	1	0.795	0.909	35.072	-0.021	-0.021	0.000	0.000	0.000	0.000
62	E	73	THR	0	0.023	0.022	28.892	-0.001	-0.001	0.000	0.000	0.000	0.000
63	E	74	TYR	0	0.000	-0.013	30.821	0.020	0.020	0.000	0.000	0.000	0.000
64	E	75	VAL	0	-0.010	0.001	27.889	0.006	0.006	0.000	0.000	0.000	0.000
65	E	76	VAL	0	0.010	0.013	27.106	-0.003	-0.003	0.000	0.000	0.000	0.000
66	E	77	TYR	0	-0.022	-0.024	27.497	0.029	0.029	0.000	0.000	0.000	0.000
67	E	78	ASP	-1	-0.757	-0.866	27.310	0.285	0.285	0.000	0.000	0.000	0.000
68	E	79	TRP	0	-0.016	-0.004	28.690	0.018	0.018	0.000	0.000	0.000	0.000
69	E	80	THR	0	-0.075	-0.040	27.880	0.012	0.012	0.000	0.000	0.000	0.000
70	E	81	GLY	0	0.003	0.003	24.863	0.034	0.034	0.000	0.000	0.000	0.000
71	E	82	GLY	0	0.037	0.027	23.344	0.035	0.035	0.000	0.000	0.000	0.000
72	E	83	THR	0	-0.067	-0.054	23.240	0.011	0.011	0.000	0.000	0.000	0.000
73	E	84	THR	0	0.051	0.003	23.729	-0.017	-0.017	0.000	0.000	0.000	0.000
74	E	85	LEU	0	0.005	0.024	25.218	-0.032	-0.032	0.000	0.000	0.000	0.000
75	E	86	GLY	0	0.031	0.022	26.161	-0.025	-0.025	0.000	0.000	0.000	0.000
76	E	87	LYS	1	0.831	0.883	19.541	-0.442	-0.442	0.000	0.000	0.000	0.000
77	E	88	THR	0	-0.048	-0.029	24.180	-0.037	-0.037	0.000	0.000	0.000	0.000
78	E	89	ALA	0	0.016	-0.004	26.932	-0.027	-0.027	0.000	0.000	0.000	0.000
79	E	90	LEU	0	0.018	0.025	22.309	-0.020	-0.020	0.000	0.000	0.000	0.000
80	E	91	LEU	0	0.011	0.007	23.278	-0.027	-0.027	0.000	0.000	0.000	0.000
81	E	92	VAL	0	-0.039	-0.009	25.694	-0.029	-0.029	0.000	0.000	0.000	0.000
82	E	93	LEU	0	0.009	-0.008	28.524	-0.017	-0.017	0.000	0.000	0.000	0.000
83	E	94	LEU	0	0.013	0.000	22.923	-0.014	-0.014	0.000	0.000	0.000	0.000
84	E	95	SER	0	-0.080	-0.045	26.967	-0.032	-0.032	0.000	0.000	0.000	0.000
85	E	96	ALA	0	-0.077	-0.037	28.216	-0.015	-0.015	0.000	0.000	0.000	0.000
86	E	97	GLY	0	-0.007	0.007	29.661	-0.008	-0.008	0.000	0.000	0.000	0.000
87	E	98	PHE	0	-0.061	-0.021	30.550	-0.001	-0.001	0.000	0.000	0.000	0.000
88	E	99	GLU	-1	-0.888	-0.931	26.678	-0.086	-0.086	0.000	0.000	0.000	0.000
89	E	100	ALA	0	-0.054	-0.051	26.649	0.015	0.015	0.000	0.000	0.000	0.000
90	E	101	TYR	0	-0.003	-0.003	22.388	-0.005	-0.005	0.000	0.000	0.000	0.000
91	E	102	GLU	-1	-0.787	-0.881	22.627	0.363	0.363	0.000	0.000	0.000	0.000
92	E	103	LEU	0	-0.037	-0.046	23.988	0.014	0.014	0.000	0.000	0.000	0.000
93	E	104	ALA	0	-0.048	-0.013	22.866	0.026	0.026	0.000	0.000	0.000	0.000

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