FMO DATABASE

FMODB ID: LJGR9

Calculation Name: 2CLY-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CLY

Chain ID: C

ChEMBL ID:

UniProt ID: P13619

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-292772.556766
FMO2-HF: Nuclear repulsion	265390.020873
FMO2-HF: Total energy	-27382.535892
FMO2-MP2: Total energy	-27462.341196

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(C:5:LEU)

Summations of interaction energy for fragment #1(C:5:LEU)

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.
-7.354	-3.118	4.188	-3.285	-5.138	0.016

Interaction energy analysis for fragmet #1(C:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.016

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	C	7	PRO	0	0.006	-0.010	2.826	-3.332	-0.297	0.808	-1.587	-2.255	0.015
4	C	8	VAL	0	-0.030	-0.013	2.301	-2.929	-2.129	3.377	-1.631	-2.546	0.001
5	C	9	GLN	0	0.011	0.013	4.005	-0.685	-0.284	0.003	-0.067	-0.337	0.000
6	C	10	LYS	1	0.904	0.945	6.502	-0.588	-0.588	0.000	0.000	0.000	0.000
7	C	11	LEU	0	0.061	0.043	7.391	0.014	0.014	0.000	0.000	0.000	0.000
8	C	12	PHE	0	0.005	-0.005	9.440	-0.021	-0.021	0.000	0.000	0.000	0.000
9	C	13	VAL	0	-0.015	-0.017	11.184	0.014	0.014	0.000	0.000	0.000	0.000
10	C	14	ASP	-1	-0.855	-0.933	12.991	0.259	0.259	0.000	0.000	0.000	0.000
11	C	15	LYS	1	0.950	0.983	12.807	-0.037	-0.037	0.000	0.000	0.000	0.000
12	C	16	ILE	0	0.005	0.014	15.245	0.002	0.002	0.000	0.000	0.000	0.000
13	C	17	ARG	1	0.902	0.944	16.847	-0.112	-0.112	0.000	0.000	0.000	0.000
14	C	18	GLU	-1	-0.836	-0.921	19.178	0.075	0.075	0.000	0.000	0.000	0.000
15	C	19	TYR	0	-0.018	-0.007	19.885	-0.008	-0.008	0.000	0.000	0.000	0.000
16	C	20	ARG	1	0.881	0.932	20.464	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	21	THR	0	0.035	0.022	23.601	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	22	LYS	1	0.981	1.012	24.985	-0.006	-0.006	0.000	0.000	0.000	0.000
19	C	23	ARG	1	0.889	0.935	24.860	0.019	0.019	0.000	0.000	0.000	0.000
20	C	24	GLN	0	-0.073	-0.029	26.599	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	25	THR	0	0.005	0.007	29.536	0.005	0.005	0.000	0.000	0.000	0.000
22	C	26	SER	0	-0.032	-0.015	31.881	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	27	GLY	0	0.033	0.006	35.223	0.002	0.002	0.000	0.000	0.000	0.000
24	C	28	GLY	0	-0.019	0.009	37.051	0.002	0.002	0.000	0.000	0.000	0.000
25	C	29	PRO	0	-0.020	0.002	33.238	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	30	VAL	0	-0.048	-0.045	29.487	0.002	0.002	0.000	0.000	0.000	0.000
27	C	31	ASP	-1	-0.908	-0.964	30.408	0.030	0.030	0.000	0.000	0.000	0.000
28	C	32	ALA	0	-0.021	-0.014	33.318	0.000	0.000	0.000	0.000	0.000	0.000
29	C	33	GLY	0	0.075	0.069	35.080	0.000	0.000	0.000	0.000	0.000	0.000
30	C	34	PRO	0	-0.030	-0.037	37.057	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	35	GLU	-1	-0.871	-0.944	36.538	0.012	0.012	0.000	0.000	0.000	0.000
32	C	36	TYR	0	0.027	0.028	32.522	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	37	GLN	0	-0.038	-0.026	37.148	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	38	GLN	0	0.028	0.021	40.451	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	39	ASP	-1	-0.827	-0.913	36.007	-0.005	-0.005	0.000	0.000	0.000	0.000
36	C	40	LEU	0	-0.023	-0.002	37.863	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	41	ASP	-1	-0.823	-0.916	39.339	-0.008	-0.008	0.000	0.000	0.000	0.000
38	C	42	ARG	1	0.806	0.890	39.398	0.002	0.002	0.000	0.000	0.000	0.000
39	C	43	GLU	-1	-0.834	-0.906	36.431	-0.026	-0.026	0.000	0.000	0.000	0.000
40	C	44	LEU	0	-0.023	-0.018	40.263	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	45	PHE	0	-0.019	-0.008	42.775	0.000	0.000	0.000	0.000	0.000	0.000
42	C	46	LYS	1	0.838	0.896	36.712	0.026	0.026	0.000	0.000	0.000	0.000
43	C	47	LEU	0	0.015	0.008	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	48	LYS	1	0.974	1.003	43.737	0.012	0.012	0.000	0.000	0.000	0.000
45	C	49	GLN	0	-0.118	-0.057	46.271	0.000	0.000	0.000	0.000	0.000	0.000
46	C	50	MET	0	-0.061	-0.025	41.358	0.000	0.000	0.000	0.000	0.000	0.000
47	C	51	TYR	0	-0.007	-0.001	42.299	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	52	GLY	0	0.030	0.032	47.746	0.000	0.000	0.000	0.000	0.000	0.000
49	C	53	LYS	1	0.889	0.908	50.717	0.013	0.013	0.000	0.000	0.000	0.000
50	C	54	ALA	0	0.014	0.021	52.860	0.001	0.001	0.000	0.000	0.000	0.000
51	C	55	ASP	-1	-0.779	-0.872	52.266	-0.015	-0.015	0.000	0.000	0.000	0.000
52	C	56	MET	0	-0.037	-0.018	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	57	ASN	0	-0.085	-0.041	49.488	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	58	THR	0	-0.068	-0.045	51.454	0.000	0.000	0.000	0.000	0.000	0.000
55	C	59	PHE	0	-0.033	-0.015	54.125	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	60	PRO	0	-0.005	-0.001	54.875	0.001	0.001	0.000	0.000	0.000	0.000
57	C	61	ASN	0	-0.001	-0.001	57.625	0.000	0.000	0.000	0.000	0.000	0.000
58	C	62	PHE	0	0.001	-0.014	57.228	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	63	THR	0	-0.022	-0.001	62.676	0.001	0.001	0.000	0.000	0.000	0.000
60	C	64	PHE	0	-0.031	-0.024	61.821	0.000	0.000	0.000	0.000	0.000	0.000
61	C	65	GLU	-1	-0.855	-0.898	65.248	-0.014	-0.014	0.000	0.000	0.000	0.000
62	C	66	ASP	-1	-0.877	-0.935	67.098	-0.013	-0.013	0.000	0.000	0.000	0.000
63	C	67	PRO	0	-0.071	-0.037	69.103	0.000	0.000	0.000	0.000	0.000	0.000
64	C	68	LYS	1	0.852	0.903	65.329	0.016	0.016	0.000	0.000	0.000	0.000
65	C	69	PHE	0	-0.024	-0.016	70.531	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	70	GLU	-1	-0.960	-0.967	68.474	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:5:LEU)