FMO DATABASE

FMODB ID: G64Z1

Calculation Name: 5CHL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CHL

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0S5

Base Structure: X-ray

Registration Date: 2023-06-26

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-267593.022273
FMO2-HF: Nuclear repulsion	239743.743318
FMO2-HF: Total energy	-27849.278954
FMO2-MP2: Total energy	-27930.740662

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
-7.978	-5.738	0.157	-1.253	-1.144	0.007

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.011

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	A	6	SER	0	0.025	0.003	3.759	0.006	1.430	-0.001	-0.813	-0.610	0.004
4	A	7	ARG	1	0.946	0.964	5.787	-1.750	-1.750	0.000	0.000	0.000	0.000
5	A	8	SER	0	0.014	0.014	7.419	0.025	0.025	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.907	0.953	2.991	-6.227	-5.411	0.158	-0.440	-0.534	0.003
7	A	10	ARG	1	1.002	0.999	9.962	-0.697	-0.697	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.061	0.014	12.271	0.076	0.076	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.005	0.006	14.326	0.032	0.032	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.056	-0.029	11.952	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.055	0.024	13.593	0.013	0.013	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.022	-0.013	14.879	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.984	0.982	17.559	-0.217	-0.217	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.012	0.017	13.624	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.025	0.012	16.899	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	19	HIS	0	-0.010	-0.003	18.148	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.007	-0.009	20.211	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.006	0.004	16.030	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.007	0.005	20.662	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.941	-0.982	23.429	0.093	0.093	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.940	-0.963	21.591	0.168	0.168	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.982	-0.985	23.196	0.063	0.063	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.956	-0.977	26.544	0.055	0.055	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.954	-0.981	28.179	0.103	0.103	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.944	-0.968	27.750	0.076	0.076	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.037	-0.002	30.451	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.002	-0.006	33.157	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.938	0.970	30.804	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.044	-0.017	33.886	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.032	-0.030	36.577	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.073	-0.044	38.987	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.001	0.010	41.328	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.014	0.018	38.587	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	PHE	0	-0.047	-0.038	38.153	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.056	-0.033	35.972	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.945	-0.969	39.282	0.060	0.060	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.864	-0.934	41.681	0.049	0.049	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-1.027	-1.014	42.735	0.054	0.054	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-1.061	-1.030	46.040	0.040	0.040	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.933	-0.951	47.612	0.039	0.039	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.888	0.937	49.647	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.949	-0.965	52.632	0.034	0.034	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.050	-0.030	54.268	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.954	-0.981	55.811	0.026	0.026	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.003	-0.002	59.638	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.892	0.941	60.803	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.963	-0.990	63.892	0.019	0.019	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.965	-0.961	65.584	0.018	0.018	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-1.004	-1.007	66.655	0.014	0.014	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.999	-1.008	68.177	0.013	0.013	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.939	-0.966	66.771	0.014	0.014	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.069	-0.031	68.991	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.004	0.007	70.021	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.891	-0.949	69.980	0.009	0.009	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.089	-0.069	72.429	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.909	-0.967	71.141	0.007	0.007	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.002	0.020	67.411	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.047	-0.039	72.039	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.098	-0.025	74.893	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.881	-0.946	74.201	0.007	0.007	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.956	-0.986	67.828	0.008	0.008	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.106	-0.059	70.439	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.972	-0.973	73.577	0.004	0.004	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.976	-0.978	76.952	0.006	0.006	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.092	-0.045	77.035	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.100	0.047	73.939	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.118	-0.059	76.855	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.948	-0.966	75.046	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)