FMO DATABASE

FMODB ID: 3N5LL

Calculation Name: 2CLY-C-Xray310

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: 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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	68
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-295410.687889
FMO2-HF: Nuclear repulsion	267857.95291
FMO2-HF: Total energy	-27552.734979
FMO2-MP2: Total energy	-27633.141117

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:4:ACE )

Summations of interaction energy for fragment #1(C:4: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.
0.202	2.216	0.235	-1.03	-1.218	-0.002

Interaction energy analysis for fragmet #1(C:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.004

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].	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	6	ASP	-1	-0.830	-0.904	3.842	-0.271	1.291	-0.003	-0.787	-0.772	-0.002
4	C	7	PRO	0	-0.020	-0.013	2.992	-0.484	-0.032	0.238	-0.243	-0.446	0.000
5	C	8	VAL	0	-0.002	-0.004	5.044	0.167	0.167	0.000	0.000	0.000	0.000
6	C	9	GLN	0	0.000	0.002	6.872	0.238	0.238	0.000	0.000	0.000	0.000
7	C	10	LYS	1	0.899	0.939	9.737	0.125	0.125	0.000	0.000	0.000	0.000
8	C	11	LEU	0	0.067	0.052	10.072	0.050	0.050	0.000	0.000	0.000	0.000
9	C	12	PHE	0	-0.006	-0.009	12.998	0.048	0.048	0.000	0.000	0.000	0.000
10	C	13	VAL	0	-0.022	-0.019	15.047	0.043	0.043	0.000	0.000	0.000	0.000
11	C	14	ASP	-1	-0.840	-0.933	14.732	-0.167	-0.167	0.000	0.000	0.000	0.000
12	C	15	LYS	1	0.961	0.989	16.308	0.276	0.276	0.000	0.000	0.000	0.000
13	C	16	ILE	0	0.002	0.015	19.013	0.026	0.026	0.000	0.000	0.000	0.000
14	C	17	ARG	1	0.891	0.924	19.196	0.111	0.111	0.000	0.000	0.000	0.000
15	C	18	GLU	-1	-0.810	-0.910	21.835	-0.077	-0.077	0.000	0.000	0.000	0.000
16	C	19	TYR	0	-0.013	-0.003	23.564	0.009	0.009	0.000	0.000	0.000	0.000
17	C	20	ARG	1	0.831	0.908	23.932	0.092	0.092	0.000	0.000	0.000	0.000
18	C	21	THR	0	0.070	0.050	26.574	0.007	0.007	0.000	0.000	0.000	0.000
19	C	22	LYS	1	0.998	1.014	28.445	0.076	0.076	0.000	0.000	0.000	0.000
20	C	23	ARG	1	0.899	0.954	28.840	0.080	0.080	0.000	0.000	0.000	0.000
21	C	24	GLN	0	-0.123	-0.055	30.109	0.001	0.001	0.000	0.000	0.000	0.000
22	C	25	THR	0	-0.001	0.002	32.964	0.006	0.006	0.000	0.000	0.000	0.000
23	C	26	SER	0	-0.038	-0.017	35.392	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	27	GLY	0	0.036	0.006	38.964	0.003	0.003	0.000	0.000	0.000	0.000
25	C	28	GLY	0	-0.021	0.009	40.771	0.000	0.000	0.000	0.000	0.000	0.000
26	C	29	PRO	0	-0.024	-0.006	37.308	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	30	VAL	0	-0.021	-0.045	32.329	0.000	0.000	0.000	0.000	0.000	0.000
28	C	31	ASP	-1	-0.898	-0.942	33.306	-0.054	-0.054	0.000	0.000	0.000	0.000
29	C	32	ALA	0	-0.034	-0.020	36.340	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	33	GLY	0	0.091	0.072	38.429	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	34	PRO	0	-0.057	-0.051	40.132	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	35	GLU	-1	-0.851	-0.942	39.343	-0.044	-0.044	0.000	0.000	0.000	0.000
33	C	36	TYR	0	0.002	0.031	36.651	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	37	GLN	0	-0.029	-0.026	41.110	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	38	GLN	0	0.003	0.006	44.385	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	39	ASP	-1	-0.882	-0.950	39.847	-0.049	-0.049	0.000	0.000	0.000	0.000
37	C	40	LEU	0	-0.023	-0.003	42.624	0.000	0.000	0.000	0.000	0.000	0.000
38	C	41	ASP	-1	-0.837	-0.916	44.170	-0.036	-0.036	0.000	0.000	0.000	0.000
39	C	42	ARG	1	0.912	0.956	44.377	0.041	0.041	0.000	0.000	0.000	0.000
40	C	43	GLU	-1	-0.947	-0.987	41.154	-0.054	-0.054	0.000	0.000	0.000	0.000
41	C	44	LEU	0	-0.038	-0.028	45.593	0.000	0.000	0.000	0.000	0.000	0.000
42	C	45	PHE	0	-0.029	-0.006	48.164	0.002	0.002	0.000	0.000	0.000	0.000
43	C	46	LYS	1	1.009	0.992	43.718	0.051	0.051	0.000	0.000	0.000	0.000
44	C	47	LEU	0	0.002	0.000	45.519	0.001	0.001	0.000	0.000	0.000	0.000
45	C	48	LYS	1	0.966	1.008	49.639	0.030	0.030	0.000	0.000	0.000	0.000
46	C	49	GLN	0	-0.140	-0.071	51.906	0.002	0.002	0.000	0.000	0.000	0.000
47	C	50	MET	0	-0.055	-0.029	48.747	0.000	0.000	0.000	0.000	0.000	0.000
48	C	51	TYR	0	-0.015	-0.001	48.101	0.000	0.000	0.000	0.000	0.000	0.000
49	C	52	GLY	0	0.033	0.036	53.997	0.001	0.001	0.000	0.000	0.000	0.000
50	C	53	LYS	1	0.884	0.907	56.680	0.026	0.026	0.000	0.000	0.000	0.000
51	C	54	ALA	0	0.018	0.023	58.828	0.001	0.001	0.000	0.000	0.000	0.000
52	C	55	ASP	-1	-0.801	-0.904	58.102	-0.028	-0.028	0.000	0.000	0.000	0.000
53	C	56	MET	0	-0.039	-0.024	54.029	0.000	0.000	0.000	0.000	0.000	0.000
54	C	57	ASN	0	-0.032	-0.009	55.091	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	58	THR	0	-0.074	-0.027	57.322	0.001	0.001	0.000	0.000	0.000	0.000
56	C	59	PHE	0	-0.049	-0.020	60.288	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	60	PRO	0	-0.006	-0.002	61.417	0.001	0.001	0.000	0.000	0.000	0.000
58	C	61	ASN	0	0.016	0.004	63.916	0.000	0.000	0.000	0.000	0.000	0.000
59	C	62	PHE	0	-0.003	-0.017	63.799	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	63	THR	0	-0.016	0.003	69.131	0.001	0.001	0.000	0.000	0.000	0.000
61	C	64	PHE	0	-0.047	-0.033	68.709	0.000	0.000	0.000	0.000	0.000	0.000
62	C	65	GLU	-1	-0.941	-0.960	71.948	-0.019	-0.019	0.000	0.000	0.000	0.000
63	C	66	ASP	-1	-0.879	-0.933	73.778	-0.016	-0.016	0.000	0.000	0.000	0.000
64	C	67	PRO	0	-0.060	-0.039	75.891	0.000	0.000	0.000	0.000	0.000	0.000
65	C	68	LYS	1	0.931	0.963	71.738	0.020	0.020	0.000	0.000	0.000	0.000
66	C	69	PHE	0	-0.023	-0.012	77.478	0.000	0.000	0.000	0.000	0.000	0.000
67	C	70	GLU	-1	-0.926	-0.964	75.365	-0.018	-0.018	0.000	0.000	0.000	0.000
68	C	71	NME	0	-0.039	-0.007	79.717	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:ACE )