FMO DATABASE

FMODB ID: V2181

Calculation Name: 1CI4-B-Xray308

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CI4

Chain ID: B

ChEMBL ID:

UniProt ID: O75531

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	89
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-636330.405257
FMO2-HF: Nuclear repulsion	600784.486204
FMO2-HF: Total energy	-35545.919053
FMO2-MP2: Total energy	-35647.66645

3D Structure Molmil

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:1:ACE )

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

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.
1.375	2.797	0	-0.694	-0.727	0

Interaction energy analysis for fragmet #1(B:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.006

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].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	B	3	THR	0	0.043	0.029	3.621	0.510	1.862	-0.689	-0.663
4	B	4	SER	0	0.036	0.024	4.986	0.316	0.386	-0.005	-0.064
5	B	5	GLN	0	0.060	0.006	7.745	0.182	0.182	0.000	0.000
6	B	6	LYS	1	0.891	0.976	9.676	0.048	0.048	0.000	0.000
7	B	7	HIS	0	-0.046	-0.033	9.094	-0.036	-0.036	0.000	0.000
8	B	8	ARG	1	0.833	0.905	5.084	-0.573	-0.573	0.000	0.000
9	B	9	ASP	-1	-0.837	-0.909	10.552	0.163	0.163	0.000	0.000
10	B	10	PHE	0	-0.076	-0.049	14.090	-0.010	-0.010	0.000	0.000
11	B	11	VAL	0	0.007	-0.025	11.940	0.000	0.000	0.000	0.000
12	B	12	ALA	0	-0.002	0.022	13.939	0.005	0.005	0.000	0.000
13	B	13	GLU	-1	-0.840	-0.870	15.403	0.059	0.059	0.000	0.000
14	B	14	PRO	0	0.044	0.024	19.081	-0.016	-0.016	0.000	0.000
15	B	15	MET	0	-0.003	0.014	20.304	0.003	0.003	0.000	0.000
16	B	16	GLY	0	0.010	0.003	22.278	0.002	0.002	0.000	0.000
17	B	17	GLU	-1	-0.876	-0.956	26.062	-0.019	-0.019	0.000	0.000
18	B	18	LYS	1	0.815	0.889	18.908	-0.018	-0.018	0.000	0.000
19	B	19	PRO	0	0.054	0.033	23.516	-0.007	-0.007	0.000	0.000
20	B	20	VAL	0	0.075	0.030	23.018	-0.003	-0.003	0.000	0.000
21	B	21	GLY	0	0.016	0.008	21.279	-0.011	-0.011	0.000	0.000
22	B	22	SER	0	-0.057	-0.036	19.218	0.006	0.006	0.000	0.000
23	B	23	LEU	0	0.028	0.021	17.363	0.001	0.001	0.000	0.000
24	B	24	ALA	0	0.004	-0.006	12.384	-0.001	-0.001	0.000	0.000
25	B	25	GLY	0	-0.023	-0.020	14.488	-0.019	-0.019	0.000	0.000
26	B	26	ILE	0	-0.002	-0.001	15.756	0.006	0.006	0.000	0.000
27	B	27	GLY	0	-0.027	-0.015	19.235	0.016	0.016	0.000	0.000
28	B	28	GLU	-1	-0.874	-0.950	20.396	-0.025	-0.025	0.000	0.000
29	B	29	VAL	0	-0.008	-0.001	23.935	0.001	0.001	0.000	0.000
30	B	30	LEU	0	-0.050	-0.028	20.283	0.001	0.001	0.000	0.000
31	B	31	GLY	0	0.044	0.017	23.770	0.001	0.001	0.000	0.000
32	B	32	LYS	1	0.944	0.999	24.925	0.038	0.038	0.000	0.000
33	B	33	LYS	1	0.942	0.961	27.380	0.073	0.073	0.000	0.000
34	B	34	LEU	0	-0.023	-0.012	23.470	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.890	-0.945	27.914	-0.031	-0.031	0.000	0.000
36	B	36	GLU	-1	-0.957	-0.987	30.150	-0.040	-0.040	0.000	0.000
37	B	37	ARG	1	0.871	0.944	30.798	0.065	0.065	0.000	0.000
38	B	38	GLY	0	0.006	0.006	32.704	-0.001	-0.001	0.000	0.000
39	B	39	PHE	0	-0.046	-0.026	27.384	-0.001	-0.001	0.000	0.000
40	B	40	ASP	-1	-0.804	-0.920	27.944	-0.035	-0.035	0.000	0.000
41	B	41	LYS	1	0.855	0.940	26.817	0.017	0.017	0.000	0.000
42	B	42	ALA	0	-0.013	-0.019	21.760	-0.008	-0.008	0.000	0.000
43	B	43	TYR	0	0.048	0.008	23.687	-0.011	-0.011	0.000	0.000
44	B	44	VAL	0	0.002	0.021	25.577	-0.003	-0.003	0.000	0.000
45	B	45	VAL	0	-0.007	-0.008	22.249	-0.005	-0.005	0.000	0.000
46	B	46	LEU	0	0.010	0.002	21.440	-0.010	-0.010	0.000	0.000
47	B	47	GLY	0	0.026	0.011	23.636	-0.003	-0.003	0.000	0.000
48	B	48	GLN	0	0.022	0.008	25.964	0.004	0.004	0.000	0.000
49	B	49	PHE	0	-0.015	-0.017	18.959	-0.004	-0.004	0.000	0.000
50	B	50	LEU	0	-0.016	-0.019	23.582	-0.004	-0.004	0.000	0.000
51	B	51	VAL	0	-0.036	0.000	25.873	0.003	0.003	0.000	0.000
52	B	52	LEU	0	-0.057	-0.016	25.686	0.003	0.003	0.000	0.000
53	B	53	LYS	1	0.915	0.948	26.102	0.064	0.064	0.000	0.000
54	B	54	LYS	1	0.932	0.971	21.007	0.091	0.091	0.000	0.000
55	B	55	ASP	-1	-0.865	-0.923	21.125	-0.163	-0.163	0.000	0.000
56	B	56	GLU	-1	-0.861	-0.938	16.659	-0.336	-0.336	0.000	0.000
57	B	57	ASP	-1	-0.883	-0.934	20.365	-0.198	-0.198	0.000	0.000
58	B	58	LEU	0	0.038	0.018	22.753	0.009	0.009	0.000	0.000
59	B	59	PHE	0	-0.010	-0.011	19.483	0.007	0.007	0.000	0.000
60	B	60	ARG	1	0.785	0.865	16.683	0.303	0.303	0.000	0.000
61	B	61	GLU	-1	-0.935	-0.971	21.564	-0.137	-0.137	0.000	0.000
62	B	62	TRP	0	0.031	0.033	24.120	0.008	0.008	0.000	0.000
63	B	63	LEU	0	-0.015	-0.002	20.179	0.006	0.006	0.000	0.000
64	B	64	LYS	1	0.929	0.963	23.704	0.138	0.138	0.000	0.000
65	B	65	ASP	-1	-0.920	-0.954	24.933	-0.094	-0.094	0.000	0.000
66	B	66	THR	0	-0.115	-0.056	27.147	0.012	0.012	0.000	0.000
67	B	67	CYS	0	-0.109	-0.053	24.337	0.005	0.005	0.000	0.000
68	B	68	GLY	0	-0.006	-0.002	26.064	0.002	0.002	0.000	0.000
69	B	69	ALA	0	-0.008	0.000	20.451	-0.004	-0.004	0.000	0.000
70	B	70	ASN	0	0.016	0.005	18.415	-0.025	-0.025	0.000	0.000
71	B	71	ALA	0	0.053	0.009	18.094	-0.013	-0.013	0.000	0.000
72	B	72	LYS	1	0.848	0.909	9.842	0.522	0.522	0.000	0.000
73	B	73	GLN	0	0.052	0.021	14.533	-0.029	-0.029	0.000	0.000
74	B	74	SER	0	0.034	0.027	16.680	-0.007	-0.007	0.000	0.000
75	B	75	ARG	1	0.865	0.931	7.282	1.104	1.104	0.000	0.000
76	B	76	ASP	-1	-0.826	-0.903	11.133	-0.552	-0.552	0.000	0.000
77	B	77	CYS	0	0.002	0.023	13.120	0.022	0.022	0.000	0.000
78	B	78	PHE	0	0.072	0.030	15.206	0.014	0.014	0.000	0.000
79	B	79	GLY	0	-0.013	-0.003	12.190	0.009	0.009	0.000	0.000
80	B	80	CYS	0	-0.024	-0.004	13.023	0.035	0.035	0.000	0.000
81	B	81	LEU	0	0.003	0.000	13.887	0.037	0.037	0.000	0.000
82	B	82	ARG	1	0.917	0.961	11.058	0.368	0.368	0.000	0.000
83	B	83	GLU	-1	-0.865	-0.942	9.353	-0.350	-0.350	0.000	0.000
84	B	84	TRP	0	-0.031	-0.017	13.950	0.029	0.029	0.000	0.000
85	B	85	CYS	0	-0.067	-0.037	16.535	0.020	0.020	0.000	0.000
86	B	86	ASP	-1	-0.931	-0.953	14.967	-0.147	-0.147	0.000	0.000
87	B	87	ALA	0	-0.069	-0.036	15.731	0.016	0.016	0.000	0.000
88	B	88	PHE	0	-0.114	-0.056	17.391	0.018	0.018	0.000	0.000
89	B	89	LEU	-1	-0.970	-0.965	21.125	-0.038	-0.038	0.000	0.000

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