FMO DATABASE

FMODB ID: LL2Y9

Calculation Name: 2CLY-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CLY

Chain ID: A

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	107
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-568413.873173
FMO2-HF: Nuclear repulsion	523121.131634
FMO2-HF: Total energy	-45292.741538
FMO2-MP2: Total energy	-45423.645886

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(A:78:ACE )

Summations of interaction energy for fragment #1(A:78: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.
-0.518	1.091	0.061	-0.648	-1.021	0

Interaction energy analysis for fragmet #1(A:78:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.012

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	A	80	GLU	-1	-0.809	-0.915	3.823	-0.595	0.546	-0.004	-0.480	-0.657	-0.001
4	A	81	PHE	0	-0.099	-0.059	3.144	0.163	0.631	0.065	-0.168	-0.364	0.001
5	A	82	ALA	0	0.007	0.024	5.772	0.252	0.252	0.000	0.000	0.000	0.000
6	A	83	ASP	-1	-0.852	-0.916	8.105	-0.536	-0.536	0.000	0.000	0.000	0.000
7	A	84	LYS	1	0.960	0.996	7.407	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	85	LEU	0	0.004	0.011	10.258	0.063	0.063	0.000	0.000	0.000	0.000
9	A	86	ASN	0	-0.021	-0.032	11.682	0.099	0.099	0.000	0.000	0.000	0.000
10	A	87	GLU	-1	-0.914	-0.955	13.551	-0.158	-0.158	0.000	0.000	0.000	0.000
11	A	88	GLN	0	0.021	0.005	14.691	0.033	0.033	0.000	0.000	0.000	0.000
12	A	89	LYS	1	0.877	0.915	15.378	0.114	0.114	0.000	0.000	0.000	0.000
13	A	90	ILE	0	-0.022	-0.006	17.544	0.016	0.016	0.000	0.000	0.000	0.000
14	A	91	ALA	0	0.092	0.060	19.249	0.016	0.016	0.000	0.000	0.000	0.000
15	A	92	GLN	0	-0.044	-0.014	19.817	0.015	0.015	0.000	0.000	0.000	0.000
16	A	93	LEU	0	-0.025	-0.032	22.134	0.011	0.011	0.000	0.000	0.000	0.000
17	A	94	GLU	-1	-0.903	-0.936	23.590	-0.089	-0.089	0.000	0.000	0.000	0.000
18	A	95	GLU	-1	-0.828	-0.924	24.425	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	96	VAL	0	-0.135	-0.063	26.245	0.006	0.006	0.000	0.000	0.000	0.000
20	A	97	LYS	1	0.864	0.925	27.286	0.074	0.074	0.000	0.000	0.000	0.000
21	A	98	GLN	0	0.070	0.042	29.371	0.004	0.004	0.000	0.000	0.000	0.000
22	A	99	ALA	0	-0.015	-0.008	30.771	0.004	0.004	0.000	0.000	0.000	0.000
23	A	100	SER	0	-0.039	-0.009	32.096	0.004	0.004	0.000	0.000	0.000	0.000
24	A	101	ILE	0	0.010	0.008	33.661	0.002	0.002	0.000	0.000	0.000	0.000
25	A	102	LYS	1	0.982	0.990	35.213	0.032	0.032	0.000	0.000	0.000	0.000
26	A	103	GLN	0	-0.007	-0.019	34.400	0.000	0.000	0.000	0.000	0.000	0.000
27	A	104	ILE	0	0.000	0.019	38.087	0.002	0.002	0.000	0.000	0.000	0.000
28	A	105	GLN	0	-0.031	-0.039	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	106	ASP	-1	-0.877	-0.945	41.161	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	107	ALA	0	-0.041	-0.013	42.374	0.002	0.002	0.000	0.000	0.000	0.000
31	A	108	ILE	0	-0.012	-0.013	43.554	0.001	0.001	0.000	0.000	0.000	0.000
32	A	109	ASP	-1	-0.876	-0.938	45.589	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	110	MET	0	-0.043	-0.005	46.068	0.002	0.002	0.000	0.000	0.000	0.000
34	A	111	GLU	-1	-0.942	-0.973	48.417	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	112	LYS	1	0.918	0.958	48.006	0.024	0.024	0.000	0.000	0.000	0.000
36	A	113	SER	0	-0.008	-0.011	50.841	0.001	0.001	0.000	0.000	0.000	0.000
37	A	114	GLN	0	-0.014	-0.014	51.596	0.001	0.001	0.000	0.000	0.000	0.000
38	A	115	GLN	0	-0.019	-0.016	52.892	0.001	0.001	0.000	0.000	0.000	0.000
39	A	116	ALA	0	-0.010	-0.021	56.290	0.000	0.000	0.000	0.000	0.000	0.000
40	A	117	LEU	0	-0.026	-0.017	56.679	0.001	0.001	0.000	0.000	0.000	0.000
41	A	118	VAL	0	-0.016	0.017	58.015	0.001	0.001	0.000	0.000	0.000	0.000
42	A	119	GLN	0	0.094	0.042	60.876	0.000	0.000	0.000	0.000	0.000	0.000
43	A	120	LYN	0	-0.028	-0.016	56.865	0.001	0.001	0.000	0.000	0.000	0.000
44	A	121	ARG	1	0.962	0.990	62.322	0.009	0.009	0.000	0.000	0.000	0.000
45	A	122	HIS	1	0.797	0.904	64.513	0.011	0.011	0.000	0.000	0.000	0.000
46	A	123	TYR	0	0.047	0.014	65.387	0.000	0.000	0.000	0.000	0.000	0.000
47	A	124	LEU	0	0.009	0.034	67.591	0.000	0.000	0.000	0.000	0.000	0.000
48	A	125	PHE	0	0.035	-0.007	67.643	0.000	0.000	0.000	0.000	0.000	0.000
49	A	126	ASP	-1	-0.812	-0.881	70.978	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	127	VAL	0	0.008	0.013	71.698	0.000	0.000	0.000	0.000	0.000	0.000
51	A	128	GLN	0	-0.052	-0.022	73.434	0.000	0.000	0.000	0.000	0.000	0.000
52	A	129	ARG	1	0.926	0.940	72.526	0.008	0.008	0.000	0.000	0.000	0.000
53	A	130	ASN	0	0.002	0.001	76.592	0.000	0.000	0.000	0.000	0.000	0.000
54	A	131	ASN	0	0.002	-0.003	77.197	0.000	0.000	0.000	0.000	0.000	0.000
55	A	132	ILE	0	-0.023	-0.008	80.024	0.000	0.000	0.000	0.000	0.000	0.000
56	A	133	ALA	0	0.020	0.010	81.919	0.000	0.000	0.000	0.000	0.000	0.000
57	A	134	MET	0	0.040	0.014	80.066	0.000	0.000	0.000	0.000	0.000	0.000
58	A	135	ALA	0	0.004	0.013	84.318	0.000	0.000	0.000	0.000	0.000	0.000
59	A	136	LEU	0	-0.014	0.004	86.054	0.000	0.000	0.000	0.000	0.000	0.000
60	A	137	GLU	-1	-0.842	-0.910	87.536	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	138	VAL	0	-0.007	0.000	87.727	0.000	0.000	0.000	0.000	0.000	0.000
62	A	139	THR	0	0.002	0.000	89.929	0.000	0.000	0.000	0.000	0.000	0.000
63	A	140	TYR	0	-0.024	-0.019	92.100	0.000	0.000	0.000	0.000	0.000	0.000
64	A	141	ARG	1	0.921	0.941	89.198	0.007	0.007	0.000	0.000	0.000	0.000
65	A	142	GLU	-1	-0.899	-0.962	92.551	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	143	ARG	1	0.867	0.944	94.893	0.005	0.005	0.000	0.000	0.000	0.000
67	A	144	LEU	0	0.021	0.011	97.830	0.000	0.000	0.000	0.000	0.000	0.000
68	A	145	HIS	0	0.014	-0.001	96.582	0.000	0.000	0.000	0.000	0.000	0.000
69	A	146	ARG	1	0.890	0.934	99.968	0.004	0.004	0.000	0.000	0.000	0.000
70	A	147	VAL	0	0.008	0.001	101.759	0.000	0.000	0.000	0.000	0.000	0.000
71	A	148	TYR	0	0.027	0.019	103.383	0.000	0.000	0.000	0.000	0.000	0.000
72	A	149	ARG	1	0.947	0.991	99.555	0.005	0.005	0.000	0.000	0.000	0.000
73	A	150	GLU	-1	-0.936	-0.970	104.926	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	151	VAL	0	0.058	0.020	107.629	0.000	0.000	0.000	0.000	0.000	0.000
75	A	152	LYS	1	0.914	0.972	107.915	0.005	0.005	0.000	0.000	0.000	0.000
76	A	153	ASN	0	-0.010	0.002	108.916	0.000	0.000	0.000	0.000	0.000	0.000
77	A	154	ARG	1	0.903	0.953	110.808	0.004	0.004	0.000	0.000	0.000	0.000
78	A	155	LEU	0	0.011	-0.009	113.258	0.000	0.000	0.000	0.000	0.000	0.000
79	A	156	ASP	-1	-0.828	-0.935	111.794	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	157	TYR	0	-0.041	0.001	114.926	0.000	0.000	0.000	0.000	0.000	0.000
81	A	158	HIS	0	0.019	0.005	116.622	0.000	0.000	0.000	0.000	0.000	0.000
82	A	159	ILE	0	0.008	0.018	117.023	0.000	0.000	0.000	0.000	0.000	0.000
83	A	160	SER	0	-0.023	-0.003	116.415	0.000	0.000	0.000	0.000	0.000	0.000
84	A	161	VAL	0	0.025	0.008	119.052	0.000	0.000	0.000	0.000	0.000	0.000
85	A	162	GLN	0	0.008	-0.006	121.893	0.000	0.000	0.000	0.000	0.000	0.000
86	A	163	ASN	0	-0.052	-0.044	119.913	0.000	0.000	0.000	0.000	0.000	0.000
87	A	164	MET	0	0.011	0.039	122.383	0.000	0.000	0.000	0.000	0.000	0.000
88	A	165	MET	0	-0.007	-0.030	124.172	0.000	0.000	0.000	0.000	0.000	0.000
89	A	166	ARG	1	0.937	0.982	124.772	0.004	0.004	0.000	0.000	0.000	0.000
90	A	167	GLN	0	0.017	0.025	123.680	0.000	0.000	0.000	0.000	0.000	0.000
91	A	168	LYS	1	1.029	1.017	127.716	0.003	0.003	0.000	0.000	0.000	0.000
92	A	169	GLU	-1	-0.945	-0.972	129.556	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	170	GLN	0	-0.051	-0.043	129.762	0.000	0.000	0.000	0.000	0.000	0.000
94	A	171	GLU	-1	-0.947	-0.985	127.746	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	172	HIS	0	-0.034	-0.017	132.131	0.000	0.000	0.000	0.000	0.000	0.000
96	A	173	MET	0	0.000	-0.008	135.113	0.000	0.000	0.000	0.000	0.000	0.000
97	A	174	ILE	0	0.012	0.003	133.541	0.000	0.000	0.000	0.000	0.000	0.000
98	A	175	ASN	0	0.015	0.013	135.740	0.000	0.000	0.000	0.000	0.000	0.000
99	A	176	TRP	0	-0.038	-0.024	138.058	0.000	0.000	0.000	0.000	0.000	0.000
100	A	177	VAL	0	-0.022	-0.016	140.064	0.000	0.000	0.000	0.000	0.000	0.000
101	A	178	GLU	-1	-0.881	-0.923	137.649	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	179	LYS	1	0.923	0.960	140.846	0.003	0.003	0.000	0.000	0.000	0.000
103	A	180	ARG	1	0.919	0.972	143.578	0.003	0.003	0.000	0.000	0.000	0.000
104	A	181	VAL	0	-0.012	-0.015	144.543	0.000	0.000	0.000	0.000	0.000	0.000
105	A	182	VAL	0	-0.078	-0.038	143.251	0.000	0.000	0.000	0.000	0.000	0.000
106	A	183	GLN	0	-0.040	-0.008	146.473	0.000	0.000	0.000	0.000	0.000	0.000
107	A	184	NME	0	-0.012	-0.001	149.458	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:78:ACE )