FMO DATABASE

FMODB ID: 43Q5N

Calculation Name: 1CI4-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: 1CI4

Chain ID: B

ChEMBL ID:
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UniProt ID: O75531

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	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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-633830.399189
FMO2-HF: Nuclear repulsion	598435.160315
FMO2-HF: Total energy	-35395.238874
FMO2-MP2: Total energy	-35496.561966

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:THR)

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

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.
-14.978	-11.042	1.332	-2.414	-2.853	0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.021

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	B	4	SER	0	0.038	0.025	3.800	-0.238	2.074	-0.036	-1.240	-1.037	0.001
4	B	5	GLN	0	0.048	-0.002	7.185	-0.120	-0.120	0.000	0.000	0.000	0.000
5	B	6	LYS	1	0.861	0.945	9.557	-0.710	-0.710	0.000	0.000	0.000	0.000
6	B	7	HIS	0	-0.056	-0.049	5.921	0.282	0.282	0.000	0.000	0.000	0.000
7	B	8	ARG	1	0.831	0.895	4.924	-1.941	-1.941	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.832	-0.899	9.553	0.284	0.284	0.000	0.000	0.000	0.000
9	B	10	PHE	0	-0.063	-0.043	12.006	-0.063	-0.063	0.000	0.000	0.000	0.000
10	B	11	VAL	0	-0.008	-0.033	8.571	-0.037	-0.037	0.000	0.000	0.000	0.000
11	B	12	ALA	0	0.000	0.019	11.740	-0.072	-0.072	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.847	-0.881	14.016	0.054	0.054	0.000	0.000	0.000	0.000
13	B	14	PRO	0	0.053	0.031	16.956	0.006	0.006	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.021	0.009	16.692	0.034	0.034	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.012	0.002	19.403	0.022	0.022	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.819	-0.917	23.228	0.060	0.060	0.000	0.000	0.000	0.000
17	B	18	LYS	1	0.819	0.906	16.882	-0.081	-0.081	0.000	0.000	0.000	0.000
18	B	19	PRO	0	0.077	0.045	21.628	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	20	VAL	0	0.081	0.033	19.827	0.017	0.017	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.025	0.015	18.290	0.033	0.033	0.000	0.000	0.000	0.000
21	B	22	SER	0	-0.042	-0.022	17.391	0.057	0.057	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.024	0.019	14.175	0.021	0.021	0.000	0.000	0.000	0.000
23	B	24	ALA	0	0.009	0.003	9.820	0.079	0.079	0.000	0.000	0.000	0.000
24	B	25	GLY	0	-0.020	-0.017	11.802	-0.018	-0.018	0.000	0.000	0.000	0.000
25	B	26	ILE	0	-0.006	-0.006	13.146	-0.032	-0.032	0.000	0.000	0.000	0.000
26	B	27	GLY	0	-0.013	-0.007	16.646	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.873	-0.948	18.421	0.283	0.283	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.005	-0.002	21.715	-0.027	-0.027	0.000	0.000	0.000	0.000
29	B	30	LEU	0	-0.051	-0.027	17.403	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	31	GLY	0	0.041	0.016	21.446	-0.027	-0.027	0.000	0.000	0.000	0.000
31	B	32	LYS	1	0.916	0.971	22.324	-0.191	-0.191	0.000	0.000	0.000	0.000
32	B	33	LYS	1	0.943	0.968	23.914	-0.293	-0.293	0.000	0.000	0.000	0.000
33	B	34	LEU	0	-0.035	-0.019	19.671	-0.017	-0.017	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.884	-0.945	24.389	0.173	0.173	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-0.924	-0.956	26.872	0.149	0.149	0.000	0.000	0.000	0.000
36	B	37	ARG	1	0.817	0.931	26.721	-0.163	-0.163	0.000	0.000	0.000	0.000
37	B	38	GLY	0	0.011	0.006	28.801	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	39	PHE	0	-0.060	-0.035	23.156	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	40	ASP	-1	-0.797	-0.920	24.298	0.122	0.122	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.815	0.912	23.484	-0.077	-0.077	0.000	0.000	0.000	0.000
41	B	42	ALA	0	-0.026	-0.027	18.083	0.002	0.002	0.000	0.000	0.000	0.000
42	B	43	TYR	0	0.039	0.000	19.570	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	44	VAL	0	0.002	0.019	21.561	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	45	VAL	0	-0.005	-0.007	17.840	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	46	LEU	0	0.002	0.001	16.949	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.024	0.012	19.007	-0.024	-0.024	0.000	0.000	0.000	0.000
47	B	48	GLN	0	0.021	0.005	20.996	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	49	PHE	0	-0.006	-0.017	13.400	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.019	-0.018	18.565	-0.029	-0.029	0.000	0.000	0.000	0.000
50	B	51	VAL	0	-0.032	0.001	20.740	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.058	-0.016	20.337	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	53	LYS	1	0.920	0.949	20.644	0.075	0.075	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.906	0.966	14.669	0.307	0.307	0.000	0.000	0.000	0.000
54	B	55	ASP	-1	-0.868	-0.924	15.688	-0.095	-0.095	0.000	0.000	0.000	0.000
55	B	56	GLU	-1	-0.842	-0.917	10.488	0.177	0.177	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.878	-0.937	14.587	0.112	0.112	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.041	0.013	16.775	0.041	0.041	0.000	0.000	0.000	0.000
58	B	59	PHE	0	-0.007	-0.008	14.520	0.028	0.028	0.000	0.000	0.000	0.000
59	B	60	ARG	1	0.794	0.868	11.101	-0.432	-0.432	0.000	0.000	0.000	0.000
60	B	61	GLU	-1	-0.950	-0.970	16.283	0.171	0.171	0.000	0.000	0.000	0.000
61	B	62	TRP	0	0.005	0.015	19.169	0.012	0.012	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.016	-0.002	15.811	0.018	0.018	0.000	0.000	0.000	0.000
63	B	64	LYS	1	0.871	0.921	18.742	-0.207	-0.207	0.000	0.000	0.000	0.000
64	B	65	ASP	-1	-0.854	-0.907	20.241	0.174	0.174	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.067	-0.037	22.773	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	67	CYS	0	-0.108	-0.057	20.663	0.008	0.008	0.000	0.000	0.000	0.000
67	B	68	GLY	0	-0.002	-0.003	22.137	0.016	0.016	0.000	0.000	0.000	0.000
68	B	69	ALA	0	-0.009	-0.005	16.588	0.031	0.031	0.000	0.000	0.000	0.000
69	B	70	ASN	0	0.028	0.009	14.749	0.060	0.060	0.000	0.000	0.000	0.000
70	B	71	ALA	0	0.070	0.023	13.342	0.033	0.033	0.000	0.000	0.000	0.000
71	B	72	LYS	1	0.857	0.913	6.814	-2.395	-2.395	0.000	0.000	0.000	0.000
72	B	73	GLN	0	0.043	0.018	10.622	0.102	0.102	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.041	0.019	12.834	-0.012	-0.012	0.000	0.000	0.000	0.000
74	B	75	ARG	1	0.856	0.932	2.451	-10.462	-8.882	1.369	-1.174	-1.774	0.014
75	B	76	ASP	-1	-0.842	-0.916	7.581	2.271	2.271	0.000	0.000	0.000	0.000
76	B	77	CYS	0	-0.009	0.021	9.130	-0.199	-0.199	0.000	0.000	0.000	0.000
77	B	78	PHE	0	0.071	0.031	9.783	-0.105	-0.105	0.000	0.000	0.000	0.000
78	B	79	GLY	0	0.005	0.005	6.996	-0.160	-0.160	0.000	0.000	0.000	0.000
79	B	80	CYS	0	-0.039	-0.012	7.915	-0.247	-0.247	0.000	0.000	0.000	0.000
80	B	81	LEU	0	0.014	0.009	9.499	-0.111	-0.111	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.850	0.916	5.949	0.986	0.986	0.000	0.000	0.000	0.000
82	B	83	GLU	-1	-0.813	-0.893	5.007	-1.959	-1.915	-0.001	0.000	-0.042	0.000
83	B	84	TRP	0	-0.023	-0.015	9.675	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	85	CYS	0	-0.076	-0.037	12.760	0.018	0.018	0.000	0.000	0.000	0.000
85	B	86	ASP	-1	-0.920	-0.972	11.098	-0.660	-0.660	0.000	0.000	0.000	0.000
86	B	87	ALA	0	-0.027	-0.005	12.896	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	88	PHE	0	-0.055	-0.021	14.710	0.030	0.030	0.000	0.000	0.000	0.000
88	B	89	LEU	0	-0.066	-0.011	17.345	0.048	0.048	0.000	0.000	0.000	0.000

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