FMO DATABASE

FMODB ID: 53R4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-635137.715283
FMO2-HF: Nuclear repulsion	599742.244153
FMO2-HF: Total energy	-35395.471131
FMO2-MP2: Total energy	-35496.786843

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.
-13.152	-10.249	2.012	-2.128	-2.788	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 : 0.061 / q_NPA : 0.025

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	0.027	0.017	3.887	0.708	2.292	-0.015	-0.791	-0.778	0.001
4	B	5	GLN	0	0.019	-0.008	7.228	-0.030	-0.030	0.000	0.000	0.000	0.000
5	B	6	LYS	1	0.878	0.938	9.507	-0.697	-0.697	0.000	0.000	0.000	0.000
6	B	7	HIS	0	-0.049	-0.041	5.916	0.212	0.212	0.000	0.000	0.000	0.000
7	B	8	ARG	1	0.848	0.911	4.891	-2.103	-2.103	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.816	-0.903	9.735	0.384	0.384	0.000	0.000	0.000	0.000
9	B	10	PHE	0	-0.051	-0.036	12.350	-0.058	-0.058	0.000	0.000	0.000	0.000
10	B	11	VAL	0	-0.020	-0.031	8.879	-0.041	-0.041	0.000	0.000	0.000	0.000
11	B	12	ALA	0	-0.006	0.005	12.023	-0.067	-0.067	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.832	-0.882	14.063	0.076	0.076	0.000	0.000	0.000	0.000
13	B	14	PRO	0	0.017	0.011	17.162	0.013	0.013	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.044	0.007	16.725	0.030	0.030	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.047	0.015	19.329	0.019	0.019	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.793	-0.893	22.859	0.084	0.084	0.000	0.000	0.000	0.000
17	B	18	LYS	1	0.841	0.922	17.280	-0.115	-0.115	0.000	0.000	0.000	0.000
18	B	19	PRO	0	0.067	0.038	21.959	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	20	VAL	0	0.040	0.019	19.453	0.027	0.027	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.011	0.007	18.129	0.036	0.036	0.000	0.000	0.000	0.000
21	B	22	SER	0	-0.035	-0.030	17.526	0.047	0.047	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.018	0.018	14.120	0.029	0.029	0.000	0.000	0.000	0.000
23	B	24	ALA	0	-0.009	-0.010	9.592	0.073	0.073	0.000	0.000	0.000	0.000
24	B	25	GLY	0	-0.016	0.000	11.611	-0.054	-0.054	0.000	0.000	0.000	0.000
25	B	26	ILE	0	-0.003	-0.016	12.912	-0.025	-0.025	0.000	0.000	0.000	0.000
26	B	27	GLY	0	0.011	0.009	16.420	0.009	0.009	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.892	-0.956	18.192	0.292	0.292	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.004	-0.006	21.406	-0.026	-0.026	0.000	0.000	0.000	0.000
29	B	30	LEU	0	-0.055	-0.025	17.295	-0.015	-0.015	0.000	0.000	0.000	0.000
30	B	31	GLY	0	0.035	0.009	21.248	-0.027	-0.027	0.000	0.000	0.000	0.000
31	B	32	LYS	1	0.864	0.932	22.315	-0.202	-0.202	0.000	0.000	0.000	0.000
32	B	33	LYS	1	0.924	0.976	23.594	-0.292	-0.292	0.000	0.000	0.000	0.000
33	B	34	LEU	0	-0.030	-0.016	19.636	-0.016	-0.016	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.846	-0.924	24.338	0.180	0.180	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-0.931	-0.973	27.088	0.158	0.158	0.000	0.000	0.000	0.000
36	B	37	ARG	1	0.817	0.927	26.256	-0.166	-0.166	0.000	0.000	0.000	0.000
37	B	38	GLY	0	0.001	0.014	28.508	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	39	PHE	0	-0.064	-0.044	23.134	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	40	ASP	-1	-0.780	-0.907	23.979	0.138	0.138	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.798	0.908	23.313	-0.090	-0.090	0.000	0.000	0.000	0.000
41	B	42	ALA	0	-0.013	-0.011	18.132	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	43	TYR	0	0.006	-0.031	19.690	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	44	VAL	0	0.008	0.018	21.737	-0.016	-0.016	0.000	0.000	0.000	0.000
44	B	45	VAL	0	-0.018	-0.011	17.851	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	46	LEU	0	0.004	0.002	17.397	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.027	0.016	19.310	-0.021	-0.021	0.000	0.000	0.000	0.000
47	B	48	GLN	0	0.013	0.006	21.355	-0.016	-0.016	0.000	0.000	0.000	0.000
48	B	49	PHE	0	-0.014	-0.018	13.420	-0.014	-0.014	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.009	-0.007	18.429	-0.028	-0.028	0.000	0.000	0.000	0.000
50	B	51	VAL	0	-0.025	-0.003	20.869	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.057	-0.024	20.129	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	53	LYS	1	0.906	0.952	20.280	0.048	0.048	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.875	0.937	14.740	0.232	0.232	0.000	0.000	0.000	0.000
54	B	55	ASP	-1	-0.875	-0.928	15.530	-0.059	-0.059	0.000	0.000	0.000	0.000
55	B	56	GLU	-1	-0.839	-0.921	10.572	0.206	0.206	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.885	-0.941	14.716	0.123	0.123	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.009	-0.009	16.945	0.040	0.040	0.000	0.000	0.000	0.000
58	B	59	PHE	0	0.001	-0.002	14.477	0.019	0.019	0.000	0.000	0.000	0.000
59	B	60	ARG	1	0.780	0.858	11.301	-0.405	-0.405	0.000	0.000	0.000	0.000
60	B	61	GLU	-1	-0.855	-0.905	16.494	0.192	0.192	0.000	0.000	0.000	0.000
61	B	62	TRP	0	0.030	0.019	19.070	0.015	0.015	0.000	0.000	0.000	0.000
62	B	63	LEU	0	0.002	0.009	15.750	0.016	0.016	0.000	0.000	0.000	0.000
63	B	64	LYS	1	0.779	0.882	18.830	-0.180	-0.180	0.000	0.000	0.000	0.000
64	B	65	ASP	-1	-0.836	-0.917	20.275	0.169	0.169	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.061	-0.030	22.430	-0.021	-0.021	0.000	0.000	0.000	0.000
66	B	67	CYS	0	-0.096	-0.053	20.526	0.007	0.007	0.000	0.000	0.000	0.000
67	B	68	GLY	0	0.012	0.005	21.885	0.012	0.012	0.000	0.000	0.000	0.000
68	B	69	ALA	0	-0.011	-0.007	16.460	0.033	0.033	0.000	0.000	0.000	0.000
69	B	70	ASN	0	0.054	0.027	14.292	0.063	0.063	0.000	0.000	0.000	0.000
70	B	71	ALA	0	0.070	0.035	13.291	0.030	0.030	0.000	0.000	0.000	0.000
71	B	72	LYS	1	0.839	0.909	6.420	-2.437	-2.437	0.000	0.000	0.000	0.000
72	B	73	GLN	0	0.037	0.007	10.261	0.094	0.094	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.040	0.009	12.495	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	75	ARG	1	0.880	0.941	2.348	-10.057	-8.738	2.027	-1.337	-2.010	0.015
75	B	76	ASP	-1	-0.828	-0.903	7.389	2.183	2.183	0.000	0.000	0.000	0.000
76	B	77	CYS	0	-0.026	0.008	8.768	-0.197	-0.197	0.000	0.000	0.000	0.000
77	B	78	PHE	0	0.064	0.037	9.741	-0.091	-0.091	0.000	0.000	0.000	0.000
78	B	79	GLY	0	0.014	0.003	6.960	-0.133	-0.133	0.000	0.000	0.000	0.000
79	B	80	CYS	0	-0.040	-0.004	7.924	-0.190	-0.190	0.000	0.000	0.000	0.000
80	B	81	LEU	0	0.017	0.010	9.596	-0.084	-0.084	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.850	0.916	6.318	0.612	0.612	0.000	0.000	0.000	0.000
82	B	83	GLU	-1	-0.807	-0.885	5.370	-1.242	-1.242	0.000	0.000	0.000	0.000
83	B	84	TRP	0	-0.014	-0.012	10.011	-0.022	-0.022	0.000	0.000	0.000	0.000
84	B	85	CYS	0	-0.059	-0.032	13.112	0.004	0.004	0.000	0.000	0.000	0.000
85	B	86	ASP	-1	-0.884	-0.947	11.300	-0.484	-0.484	0.000	0.000	0.000	0.000
86	B	87	ALA	0	-0.029	0.007	13.142	-0.023	-0.023	0.000	0.000	0.000	0.000
87	B	88	PHE	0	-0.035	-0.019	14.920	0.022	0.022	0.000	0.000	0.000	0.000
88	B	89	LEU	0	-0.087	-0.028	17.618	0.031	0.031	0.000	0.000	0.000	0.000

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