FMO DATABASE

FMODB ID: 3QZGL

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	OptH
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	-292835.076911
FMO2-HF: Nuclear repulsion	265453.281105
FMO2-HF: Total energy	-27381.795806
FMO2-MP2: Total energy	-27461.660415

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.
-7.774	-4.534	6.031	-3.548	-5.725	0.025

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 : 0.026 / 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

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	7	PRO	0	-0.008	-0.011	2.565	-3.982	-1.545	2.078	-1.729	-2.787	0.021
4	C	8	VAL	0	-0.016	-0.012	2.025	-2.652	-2.283	3.949	-1.737	-2.581	0.004
5	C	9	GLN	0	0.000	0.002	4.007	-0.810	-0.376	0.004	-0.082	-0.357	0.000
6	C	10	LYS	1	0.899	0.940	5.953	-0.574	-0.574	0.000	0.000	0.000	0.000
7	C	11	LEU	0	0.067	0.052	7.502	0.011	0.011	0.000	0.000	0.000	0.000
8	C	12	PHE	0	-0.006	-0.010	9.111	-0.023	-0.023	0.000	0.000	0.000	0.000
9	C	13	VAL	0	-0.021	-0.019	10.777	0.012	0.012	0.000	0.000	0.000	0.000
10	C	14	ASP	-1	-0.842	-0.934	12.799	0.252	0.252	0.000	0.000	0.000	0.000
11	C	15	LYS	1	0.961	0.989	12.481	0.006	0.006	0.000	0.000	0.000	0.000
12	C	16	ILE	0	0.003	0.016	14.342	0.004	0.004	0.000	0.000	0.000	0.000
13	C	17	ARG	1	0.891	0.924	17.230	-0.093	-0.093	0.000	0.000	0.000	0.000
14	C	18	GLU	-1	-0.810	-0.910	19.070	0.074	0.074	0.000	0.000	0.000	0.000
15	C	19	TYR	0	-0.014	-0.003	19.552	-0.007	-0.007	0.000	0.000	0.000	0.000
16	C	20	ARG	1	0.832	0.908	19.984	-0.009	-0.009	0.000	0.000	0.000	0.000
17	C	21	THR	0	0.070	0.049	23.182	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	22	LYS	1	0.998	1.014	24.737	0.008	0.008	0.000	0.000	0.000	0.000
19	C	23	ARG	1	0.899	0.954	24.313	0.026	0.026	0.000	0.000	0.000	0.000
20	C	24	GLN	0	-0.120	-0.054	26.660	0.000	0.000	0.000	0.000	0.000	0.000
21	C	25	THR	0	-0.002	0.001	29.114	0.006	0.006	0.000	0.000	0.000	0.000
22	C	26	SER	0	-0.039	-0.016	31.613	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	27	GLY	0	0.035	0.007	34.910	0.002	0.002	0.000	0.000	0.000	0.000
24	C	28	GLY	0	-0.020	0.009	36.927	0.002	0.002	0.000	0.000	0.000	0.000
25	C	29	PRO	0	-0.025	-0.006	33.169	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	30	VAL	0	-0.020	-0.045	28.940	0.000	0.000	0.000	0.000	0.000	0.000
27	C	31	ASP	-1	-0.899	-0.942	30.688	0.027	0.027	0.000	0.000	0.000	0.000
28	C	32	ALA	0	-0.033	-0.020	33.360	0.000	0.000	0.000	0.000	0.000	0.000
29	C	33	GLY	0	0.088	0.072	35.065	0.000	0.000	0.000	0.000	0.000	0.000
30	C	34	PRO	0	-0.056	-0.051	37.017	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	35	GLU	-1	-0.851	-0.941	36.088	0.008	0.008	0.000	0.000	0.000	0.000
32	C	36	TYR	0	0.002	0.030	32.442	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	37	GLN	0	-0.030	-0.026	37.172	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	38	GLN	0	0.002	0.006	40.578	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	39	ASP	-1	-0.883	-0.951	35.852	-0.010	-0.010	0.000	0.000	0.000	0.000
36	C	40	LEU	0	-0.022	-0.002	37.863	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	41	ASP	-1	-0.838	-0.917	39.614	-0.012	-0.012	0.000	0.000	0.000	0.000
38	C	42	ARG	1	0.913	0.956	40.438	0.007	0.007	0.000	0.000	0.000	0.000
39	C	43	GLU	-1	-0.946	-0.987	36.052	-0.029	-0.029	0.000	0.000	0.000	0.000
40	C	44	LEU	0	-0.039	-0.028	40.570	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	45	PHE	0	-0.027	-0.006	43.006	0.000	0.000	0.000	0.000	0.000	0.000
42	C	46	LYS	1	1.006	0.991	37.985	0.033	0.033	0.000	0.000	0.000	0.000
43	C	47	LEU	0	0.004	0.001	39.799	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	48	LYS	1	0.967	1.009	43.988	0.015	0.015	0.000	0.000	0.000	0.000
45	C	49	GLN	0	-0.138	-0.071	46.354	0.001	0.001	0.000	0.000	0.000	0.000
46	C	50	MET	0	-0.055	-0.029	42.663	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	51	TYR	0	-0.015	-0.001	41.670	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	52	GLY	0	0.032	0.035	47.898	0.000	0.000	0.000	0.000	0.000	0.000
49	C	53	LYS	1	0.886	0.908	50.867	0.015	0.015	0.000	0.000	0.000	0.000
50	C	54	ALA	0	0.016	0.022	52.932	0.001	0.001	0.000	0.000	0.000	0.000
51	C	55	ASP	-1	-0.799	-0.902	52.282	-0.017	-0.017	0.000	0.000	0.000	0.000
52	C	56	MET	0	-0.039	-0.025	48.031	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	57	ASN	0	-0.033	-0.010	49.163	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	58	THR	0	-0.074	-0.026	51.271	0.000	0.000	0.000	0.000	0.000	0.000
55	C	59	PHE	0	-0.049	-0.020	53.941	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	60	PRO	0	-0.006	-0.002	54.823	0.001	0.001	0.000	0.000	0.000	0.000
57	C	61	ASN	0	0.016	0.004	57.435	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	62	PHE	0	-0.002	-0.017	57.016	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	63	THR	0	-0.020	0.001	62.544	0.001	0.001	0.000	0.000	0.000	0.000
60	C	64	PHE	0	-0.044	-0.031	61.816	0.000	0.000	0.000	0.000	0.000	0.000
61	C	65	GLU	-1	-0.940	-0.960	65.362	-0.016	-0.016	0.000	0.000	0.000	0.000
62	C	66	ASP	-1	-0.879	-0.933	67.159	-0.015	-0.015	0.000	0.000	0.000	0.000
63	C	67	PRO	0	-0.059	-0.039	69.196	0.000	0.000	0.000	0.000	0.000	0.000
64	C	68	LYS	1	0.930	0.962	65.152	0.019	0.019	0.000	0.000	0.000	0.000
65	C	69	PHE	0	-0.019	-0.009	70.696	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	70	GLU	-1	-0.966	-0.971	68.702	-0.017	-0.017	0.000	0.000	0.000	0.000

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