FMO DATABASE

FMODB ID: G68N1

Calculation Name: 5CFF-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CFF

Chain ID: E

ChEMBL ID:

UniProt ID: P25159

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-403614.325957
FMO2-HF: Nuclear repulsion	376454.240543
FMO2-HF: Total energy	-27160.085414
FMO2-MP2: Total energy	-27239.354806

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(E:949:GLY)

Summations of interaction energy for fragment #1(E:949:GLY)

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.
-0.852	0.983	0.245	-0.814	-1.267	-0.001

Interaction energy analysis for fragmet #1(E:949:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / 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	E	951	MET	0	0.044	0.024	3.857	-1.765	-1.107	-0.003	-0.363	-0.292	0.001
4	E	952	LYS	1	0.913	0.942	6.705	-0.379	-0.379	0.000	0.000	0.000	0.000
5	E	953	GLU	-1	-0.833	-0.909	2.587	-1.580	-0.844	0.246	-0.313	-0.669	-0.002
6	E	954	GLN	0	-0.034	-0.019	3.800	0.716	1.157	0.002	-0.138	-0.306	0.000
7	E	955	LEU	0	-0.005	0.004	5.880	0.346	0.346	0.000	0.000	0.000	0.000
8	E	956	LEU	0	0.046	0.020	7.313	0.121	0.121	0.000	0.000	0.000	0.000
9	E	957	TYR	0	-0.058	-0.026	6.378	0.125	0.125	0.000	0.000	0.000	0.000
10	E	958	LEU	0	0.005	-0.009	8.288	0.137	0.137	0.000	0.000	0.000	0.000
11	E	959	SER	0	-0.053	-0.031	11.236	0.076	0.076	0.000	0.000	0.000	0.000
12	E	960	LYS	1	0.846	0.891	6.996	0.563	0.563	0.000	0.000	0.000	0.000
13	E	961	LEU	0	-0.070	-0.019	12.239	0.042	0.042	0.000	0.000	0.000	0.000
14	E	962	LEU	0	-0.065	-0.047	14.040	0.034	0.034	0.000	0.000	0.000	0.000
15	E	963	ASP	-1	-0.932	-0.946	16.503	-0.118	-0.118	0.000	0.000	0.000	0.000
16	E	964	PHE	0	-0.038	-0.008	14.014	0.010	0.010	0.000	0.000	0.000	0.000
17	E	965	GLU	-1	-0.864	-0.924	15.803	-0.098	-0.098	0.000	0.000	0.000	0.000
18	E	966	VAL	0	-0.036	-0.041	12.534	-0.022	-0.022	0.000	0.000	0.000	0.000
19	E	967	ASN	0	-0.012	0.016	14.885	0.044	0.044	0.000	0.000	0.000	0.000
20	E	968	PHE	0	0.032	0.005	10.619	-0.003	-0.003	0.000	0.000	0.000	0.000
21	E	969	SER	0	-0.031	-0.025	16.242	0.012	0.012	0.000	0.000	0.000	0.000
22	E	970	ASP	-1	-0.805	-0.864	16.422	0.111	0.111	0.000	0.000	0.000	0.000
23	E	971	TYR	0	-0.004	0.003	19.339	0.002	0.002	0.000	0.000	0.000	0.000
24	E	972	PRO	0	-0.002	-0.008	21.861	0.001	0.001	0.000	0.000	0.000	0.000
25	E	973	LYS	1	0.860	0.946	22.807	-0.070	-0.070	0.000	0.000	0.000	0.000
26	E	974	GLY	0	0.013	0.003	24.775	-0.010	-0.010	0.000	0.000	0.000	0.000
27	E	975	ASN	0	-0.037	-0.028	28.061	0.003	0.003	0.000	0.000	0.000	0.000
28	E	976	HIS	0	0.032	0.040	26.506	-0.010	-0.010	0.000	0.000	0.000	0.000
29	E	977	ASN	0	0.003	-0.018	25.785	0.009	0.009	0.000	0.000	0.000	0.000
30	E	978	GLU	-1	-0.903	-0.944	22.192	0.006	0.006	0.000	0.000	0.000	0.000
31	E	979	PHE	0	0.027	0.014	19.507	0.006	0.006	0.000	0.000	0.000	0.000
32	E	980	LEU	0	0.022	0.013	20.483	-0.015	-0.015	0.000	0.000	0.000	0.000
33	E	981	THR	0	-0.035	-0.025	15.075	0.021	0.021	0.000	0.000	0.000	0.000
34	E	982	ILE	0	0.008	0.000	18.325	-0.027	-0.027	0.000	0.000	0.000	0.000
35	E	983	VAL	0	-0.024	-0.016	13.901	0.018	0.018	0.000	0.000	0.000	0.000
36	E	984	THR	0	-0.034	-0.024	17.223	-0.006	-0.006	0.000	0.000	0.000	0.000
37	E	985	LEU	0	0.017	0.012	15.378	-0.003	-0.003	0.000	0.000	0.000	0.000
38	E	986	SER	0	0.004	0.005	18.583	0.007	0.007	0.000	0.000	0.000	0.000
39	E	987	THR	0	-0.018	-0.017	18.371	-0.003	-0.003	0.000	0.000	0.000	0.000
40	E	988	HIS	0	-0.004	0.009	21.169	0.019	0.019	0.000	0.000	0.000	0.000
41	E	989	PRO	0	0.021	-0.001	24.577	-0.005	-0.005	0.000	0.000	0.000	0.000
42	E	990	PRO	0	0.034	0.036	22.521	-0.016	-0.016	0.000	0.000	0.000	0.000
43	E	991	GLN	0	-0.035	-0.027	19.484	0.004	0.004	0.000	0.000	0.000	0.000
44	E	992	ILE	0	0.004	0.002	20.872	0.006	0.006	0.000	0.000	0.000	0.000
45	E	993	CYS	0	-0.028	0.002	17.709	-0.010	-0.010	0.000	0.000	0.000	0.000
46	E	994	HIS	0	0.031	0.008	18.682	0.013	0.013	0.000	0.000	0.000	0.000
47	E	995	GLY	0	0.043	0.016	16.872	-0.036	-0.036	0.000	0.000	0.000	0.000
48	E	996	VAL	0	-0.037	-0.019	17.937	0.029	0.029	0.000	0.000	0.000	0.000
49	E	997	GLY	0	0.003	-0.001	17.429	-0.013	-0.013	0.000	0.000	0.000	0.000
50	E	998	LYS	1	0.816	0.883	18.388	-0.017	-0.017	0.000	0.000	0.000	0.000
51	E	999	SER	0	-0.025	-0.013	15.935	0.032	0.032	0.000	0.000	0.000	0.000
52	E	1000	SER	0	0.052	0.009	16.293	-0.026	-0.026	0.000	0.000	0.000	0.000
53	E	1001	GLU	-1	-0.925	-0.953	9.737	0.999	0.999	0.000	0.000	0.000	0.000
54	E	1002	GLU	-1	-0.799	-0.879	11.784	0.044	0.044	0.000	0.000	0.000	0.000
55	E	1003	SER	0	0.019	0.003	13.589	-0.057	-0.057	0.000	0.000	0.000	0.000
56	E	1004	GLN	0	0.017	0.006	11.477	0.050	0.050	0.000	0.000	0.000	0.000
57	E	1005	ASN	0	-0.027	-0.031	7.675	-0.346	-0.346	0.000	0.000	0.000	0.000
58	E	1006	ASP	-1	-0.808	-0.886	10.678	-0.302	-0.302	0.000	0.000	0.000	0.000
59	E	1007	ALA	0	0.005	0.003	13.836	-0.045	-0.045	0.000	0.000	0.000	0.000
60	E	1008	ALA	0	0.009	0.004	9.704	-0.021	-0.021	0.000	0.000	0.000	0.000
61	E	1009	SER	0	0.002	0.005	11.474	-0.083	-0.083	0.000	0.000	0.000	0.000
62	E	1010	ASN	0	-0.053	-0.031	12.377	-0.020	-0.020	0.000	0.000	0.000	0.000
63	E	1011	ALA	0	0.040	0.019	13.865	0.011	0.011	0.000	0.000	0.000	0.000
64	E	1012	LEU	0	-0.003	-0.005	8.974	0.014	0.014	0.000	0.000	0.000	0.000
65	E	1013	LYS	1	0.827	0.909	13.518	0.342	0.342	0.000	0.000	0.000	0.000
66	E	1014	ILE	0	-0.005	0.010	16.066	0.024	0.024	0.000	0.000	0.000	0.000
67	E	1015	LEU	0	0.030	0.009	14.489	0.014	0.014	0.000	0.000	0.000	0.000
68	E	1016	SER	0	-0.102	-0.055	15.521	0.017	0.017	0.000	0.000	0.000	0.000
69	E	1017	LYS	1	0.896	0.944	17.397	0.197	0.197	0.000	0.000	0.000	0.000
70	E	1018	LEU	0	-0.027	0.010	20.580	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:949:GLY)