FMO DATABASE

FMODB ID: K3KJ3

Calculation Name: 1CI4-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CI4

Chain ID: B

ChEMBL ID:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-632978.323371
FMO2-HF: Nuclear repulsion	597583.490641
FMO2-HF: Total energy	-35394.83273
FMO2-MP2: Total energy	-35496.146007

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.
-15.559	-11.711	1.181	-2.328	-2.699	0.016

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 : 0.045 / q_NPA : 0.022

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	0.028	0.020	3.800	-2.050	0.147	-0.036	-1.181	-0.980	0.001
4	B	5	GLN	0	0.061	0.006	6.818	0.208	0.208	0.000	0.000	0.000	0.000
5	B	6	LYS	1	0.897	0.978	9.427	-0.492	-0.492	0.000	0.000	0.000	0.000
6	B	7	HIS	0	-0.048	-0.033	6.040	0.264	0.264	0.000	0.000	0.000	0.000
7	B	8	ARG	1	0.845	0.910	4.976	-1.842	-1.842	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.840	-0.910	9.105	0.277	0.277	0.000	0.000	0.000	0.000
9	B	10	PHE	0	-0.071	-0.047	11.962	-0.065	-0.065	0.000	0.000	0.000	0.000
10	B	11	VAL	0	-0.004	-0.030	8.531	-0.045	-0.045	0.000	0.000	0.000	0.000
11	B	12	ALA	0	0.005	0.023	11.646	-0.064	-0.064	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.838	-0.868	13.777	0.123	0.123	0.000	0.000	0.000	0.000
13	B	14	PRO	0	0.031	0.017	16.863	0.008	0.008	0.000	0.000	0.000	0.000
14	B	15	MET	0	0.003	0.015	16.675	0.020	0.020	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.008	0.002	19.398	0.008	0.008	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.871	-0.953	23.260	0.084	0.084	0.000	0.000	0.000	0.000
17	B	18	LYS	1	0.814	0.889	17.010	-0.179	-0.179	0.000	0.000	0.000	0.000
18	B	19	PRO	0	0.053	0.034	21.632	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	20	VAL	0	0.076	0.029	20.092	0.022	0.022	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.017	0.009	18.578	0.032	0.032	0.000	0.000	0.000	0.000
21	B	22	SER	0	-0.054	-0.036	17.390	0.027	0.027	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.027	0.021	14.406	0.031	0.031	0.000	0.000	0.000	0.000
23	B	24	ALA	0	0.004	-0.007	10.071	0.028	0.028	0.000	0.000	0.000	0.000
24	B	25	GLY	0	-0.029	-0.023	12.119	0.003	0.003	0.000	0.000	0.000	0.000
25	B	26	ILE	0	0.005	0.002	13.110	-0.042	-0.042	0.000	0.000	0.000	0.000
26	B	27	GLY	0	-0.028	-0.014	16.724	-0.013	-0.013	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.873	-0.950	18.473	0.184	0.184	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.004	0.001	21.705	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	30	LEU	0	-0.050	-0.028	17.212	-0.012	-0.012	0.000	0.000	0.000	0.000
30	B	31	GLY	0	0.043	0.016	21.411	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	32	LYS	1	0.942	0.999	22.456	-0.142	-0.142	0.000	0.000	0.000	0.000
32	B	33	LYS	1	0.946	0.962	24.160	-0.203	-0.203	0.000	0.000	0.000	0.000
33	B	34	LEU	0	-0.026	-0.013	19.800	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.891	-0.946	24.485	0.139	0.139	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-0.955	-0.986	27.153	0.118	0.118	0.000	0.000	0.000	0.000
36	B	37	ARG	1	0.874	0.945	26.881	-0.139	-0.139	0.000	0.000	0.000	0.000
37	B	38	GLY	0	0.007	0.007	28.963	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	39	PHE	0	-0.051	-0.028	23.543	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	40	ASP	-1	-0.798	-0.916	24.616	0.123	0.123	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.855	0.941	23.723	-0.096	-0.096	0.000	0.000	0.000	0.000
41	B	42	ALA	0	-0.013	-0.019	18.258	0.004	0.004	0.000	0.000	0.000	0.000
42	B	43	TYR	0	0.046	0.005	19.767	0.001	0.001	0.000	0.000	0.000	0.000
43	B	44	VAL	0	0.004	0.021	21.711	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	45	VAL	0	-0.008	-0.006	18.041	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	46	LEU	0	0.010	0.000	17.072	0.000	0.000	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.021	0.008	19.187	-0.017	-0.017	0.000	0.000	0.000	0.000
47	B	48	GLN	0	0.030	0.013	21.128	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	49	PHE	0	-0.014	-0.016	13.773	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.032	-0.029	18.813	-0.023	-0.023	0.000	0.000	0.000	0.000
50	B	51	VAL	0	-0.030	0.003	20.894	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.047	-0.010	20.094	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	53	LYS	1	0.915	0.947	20.314	0.006	0.006	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.924	0.966	15.668	0.070	0.070	0.000	0.000	0.000	0.000
54	B	55	ASP	-1	-0.863	-0.922	15.360	0.023	0.023	0.000	0.000	0.000	0.000
55	B	56	GLU	-1	-0.861	-0.937	10.460	0.311	0.311	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.878	-0.932	14.210	0.187	0.187	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.037	0.019	16.574	0.022	0.022	0.000	0.000	0.000	0.000
58	B	59	PHE	0	-0.015	-0.014	14.476	0.015	0.015	0.000	0.000	0.000	0.000
59	B	60	ARG	1	0.789	0.866	10.987	-0.503	-0.503	0.000	0.000	0.000	0.000
60	B	61	GLU	-1	-0.934	-0.970	15.977	0.181	0.181	0.000	0.000	0.000	0.000
61	B	62	TRP	0	0.026	0.031	19.312	0.001	0.001	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.013	-0.001	15.684	0.008	0.008	0.000	0.000	0.000	0.000
63	B	64	LYS	1	0.932	0.963	18.728	-0.236	-0.236	0.000	0.000	0.000	0.000
64	B	65	ASP	-1	-0.918	-0.954	20.107	0.157	0.157	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.113	-0.056	22.536	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	67	CYS	0	-0.105	-0.051	20.413	0.003	0.003	0.000	0.000	0.000	0.000
67	B	68	GLY	0	-0.010	-0.002	22.020	0.005	0.005	0.000	0.000	0.000	0.000
68	B	69	ALA	0	-0.002	0.001	16.404	0.017	0.017	0.000	0.000	0.000	0.000
69	B	70	ASN	0	0.014	0.005	14.903	0.053	0.053	0.000	0.000	0.000	0.000
70	B	71	ALA	0	0.057	0.010	13.410	0.037	0.037	0.000	0.000	0.000	0.000
71	B	72	LYS	1	0.849	0.909	6.880	-1.597	-1.597	0.000	0.000	0.000	0.000
72	B	73	GLN	0	0.054	0.022	10.523	0.122	0.122	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.030	0.026	12.602	0.017	0.017	0.000	0.000	0.000	0.000
74	B	75	ARG	1	0.865	0.931	2.449	-11.041	-9.439	1.218	-1.145	-1.674	0.015
75	B	76	ASP	-1	-0.830	-0.903	7.525	1.903	1.903	0.000	0.000	0.000	0.000
76	B	77	CYS	0	0.009	0.025	8.942	-0.115	-0.115	0.000	0.000	0.000	0.000
77	B	78	PHE	0	0.069	0.030	9.281	-0.073	-0.073	0.000	0.000	0.000	0.000
78	B	79	GLY	0	-0.008	-0.002	7.211	-0.139	-0.139	0.000	0.000	0.000	0.000
79	B	80	CYS	0	-0.026	-0.004	8.154	-0.185	-0.185	0.000	0.000	0.000	0.000
80	B	81	LEU	0	0.007	0.002	9.696	-0.099	-0.099	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.917	0.961	5.971	0.678	0.678	0.000	0.000	0.000	0.000
82	B	83	GLU	-1	-0.863	-0.940	4.805	-1.097	-1.048	-0.001	-0.002	-0.045	0.000
83	B	84	TRP	0	-0.027	-0.013	9.606	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	85	CYS	0	-0.071	-0.039	12.698	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	86	ASP	-1	-0.934	-0.958	10.583	-0.438	-0.438	0.000	0.000	0.000	0.000
86	B	87	ALA	0	-0.052	-0.025	12.691	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	88	PHE	0	-0.072	-0.029	14.474	0.009	0.009	0.000	0.000	0.000	0.000
88	B	89	LEU	0	-0.067	-0.017	17.237	0.014	0.014	0.000	0.000	0.000	0.000

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