FMO DATABASE

FMODB ID: 9G7Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-293310.792883
FMO2-HF: Nuclear repulsion	265927.625901
FMO2-HF: Total energy	-27383.166982
FMO2-MP2: Total energy	-27462.925376

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.
-6.927	-2.466	1.648	-1.964	-4.145	0.01

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 : 0.049 / q_NPA : 0.009

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	-0.004	-0.010	2.836	-4.184	-1.486	0.601	-1.222	-2.078	0.011
4	C	8	VAL	0	0.017	0.006	2.421	-1.879	-0.589	1.045	-0.682	-1.652	-0.001
5	C	9	GLN	0	-0.033	-0.019	3.745	-0.466	0.007	0.002	-0.060	-0.415	0.000
6	C	10	LYS	1	0.852	0.927	5.972	-0.604	-0.604	0.000	0.000	0.000	0.000
7	C	11	LEU	0	0.042	0.026	7.450	-0.016	-0.016	0.000	0.000	0.000	0.000
8	C	12	PHE	0	-0.012	-0.009	9.088	-0.008	-0.008	0.000	0.000	0.000	0.000
9	C	13	VAL	0	0.005	-0.005	10.800	0.025	0.025	0.000	0.000	0.000	0.000
10	C	14	ASP	-1	-0.801	-0.896	13.437	0.135	0.135	0.000	0.000	0.000	0.000
11	C	15	LYS	1	0.939	0.977	12.778	0.105	0.105	0.000	0.000	0.000	0.000
12	C	16	ILE	0	-0.004	0.005	14.540	0.007	0.007	0.000	0.000	0.000	0.000
13	C	17	ARG	1	0.801	0.896	15.865	-0.073	-0.073	0.000	0.000	0.000	0.000
14	C	18	GLU	-1	-0.815	-0.919	19.587	0.020	0.020	0.000	0.000	0.000	0.000
15	C	19	TYR	0	-0.008	0.001	19.782	-0.002	-0.002	0.000	0.000	0.000	0.000
16	C	20	ARG	1	0.901	0.943	20.757	0.027	0.027	0.000	0.000	0.000	0.000
17	C	21	THR	0	0.043	0.021	23.595	0.000	0.000	0.000	0.000	0.000	0.000
18	C	22	LYS	1	0.866	0.945	24.991	0.024	0.024	0.000	0.000	0.000	0.000
19	C	23	ARG	1	0.857	0.923	24.477	0.043	0.043	0.000	0.000	0.000	0.000
20	C	24	GLN	0	0.004	0.006	26.601	-0.006	-0.006	0.000	0.000	0.000	0.000
21	C	25	THR	0	-0.022	-0.001	29.539	0.005	0.005	0.000	0.000	0.000	0.000
22	C	26	SER	0	-0.020	-0.015	31.794	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	27	GLY	0	0.005	0.001	34.689	0.003	0.003	0.000	0.000	0.000	0.000
24	C	28	GLY	0	-0.003	0.016	36.503	0.001	0.001	0.000	0.000	0.000	0.000
25	C	29	PRO	0	-0.009	0.000	33.237	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	30	VAL	0	0.023	0.004	29.896	0.003	0.003	0.000	0.000	0.000	0.000
27	C	31	ASP	-1	-0.862	-0.944	29.701	-0.010	-0.010	0.000	0.000	0.000	0.000
28	C	32	ALA	0	-0.061	-0.026	33.127	0.002	0.002	0.000	0.000	0.000	0.000
29	C	33	GLY	0	0.081	0.058	35.084	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	34	PRO	0	-0.037	-0.032	36.985	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	35	GLU	-1	-0.882	-0.952	36.618	-0.013	-0.013	0.000	0.000	0.000	0.000
32	C	36	TYR	0	0.034	0.022	32.378	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	37	GLN	0	-0.053	-0.038	37.113	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	38	GLN	0	0.033	0.018	40.563	-0.002	-0.002	0.000	0.000	0.000	0.000
35	C	39	ASP	-1	-0.826	-0.903	36.743	-0.029	-0.029	0.000	0.000	0.000	0.000
36	C	40	LEU	0	-0.032	0.001	38.125	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	41	ASP	-1	-0.829	-0.912	39.486	-0.023	-0.023	0.000	0.000	0.000	0.000
38	C	42	ARG	1	0.777	0.868	39.238	0.024	0.024	0.000	0.000	0.000	0.000
39	C	43	GLU	-1	-0.801	-0.882	36.822	-0.046	-0.046	0.000	0.000	0.000	0.000
40	C	44	LEU	0	0.000	0.000	40.327	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	45	PHE	0	-0.004	-0.002	43.028	0.000	0.000	0.000	0.000	0.000	0.000
42	C	46	LYS	1	0.827	0.888	37.086	0.046	0.046	0.000	0.000	0.000	0.000
43	C	47	LEU	0	0.007	0.001	39.669	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	48	LYS	1	0.868	0.952	43.791	0.024	0.024	0.000	0.000	0.000	0.000
45	C	49	GLN	0	-0.095	-0.059	46.868	0.002	0.002	0.000	0.000	0.000	0.000
46	C	50	MET	0	-0.069	-0.022	41.083	0.000	0.000	0.000	0.000	0.000	0.000
47	C	51	TYR	0	-0.005	0.002	42.259	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	52	GLY	0	0.032	0.032	47.902	0.001	0.001	0.000	0.000	0.000	0.000
49	C	53	LYS	1	0.937	0.935	51.086	0.023	0.023	0.000	0.000	0.000	0.000
50	C	54	ALA	0	0.026	0.025	53.507	0.001	0.001	0.000	0.000	0.000	0.000
51	C	55	ASP	-1	-0.799	-0.882	52.291	-0.024	-0.024	0.000	0.000	0.000	0.000
52	C	56	MET	0	-0.040	-0.021	48.208	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	57	ASN	0	-0.079	-0.043	49.240	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	58	THR	0	-0.030	-0.023	51.234	0.001	0.001	0.000	0.000	0.000	0.000
55	C	59	PHE	0	-0.029	-0.014	54.174	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	60	PRO	0	0.008	0.000	54.387	0.001	0.001	0.000	0.000	0.000	0.000
57	C	61	ASN	0	-0.002	0.008	57.120	0.000	0.000	0.000	0.000	0.000	0.000
58	C	62	PHE	0	0.006	-0.006	57.157	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	63	THR	0	-0.048	-0.036	62.461	0.001	0.001	0.000	0.000	0.000	0.000
60	C	64	PHE	0	-0.033	-0.012	61.804	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	65	GLU	-1	-0.834	-0.891	65.200	-0.020	-0.020	0.000	0.000	0.000	0.000
62	C	66	ASP	-1	-0.874	-0.933	67.080	-0.018	-0.018	0.000	0.000	0.000	0.000
63	C	67	PRO	0	-0.082	-0.038	69.437	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	68	LYS	1	0.843	0.901	65.810	0.021	0.021	0.000	0.000	0.000	0.000
65	C	69	PHE	0	-0.005	-0.015	71.129	0.000	0.000	0.000	0.000	0.000	0.000
66	C	70	GLU	-1	-0.973	-0.970	68.930	-0.020	-0.020	0.000	0.000	0.000	0.000

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