FMO DATABASE

FMODB ID: 1754Z

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	OptHSide
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	-403101.907556
FMO2-HF: Nuclear repulsion	375942.013153
FMO2-HF: Total energy	-27159.894403
FMO2-MP2: Total energy	-27239.211734

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.
-0.819	0.907	0.148	-0.684	-1.19	-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 : 0.044 / 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	E	951	MET	0	0.044	0.019	3.817	-1.547	-0.822	-0.007	-0.372	-0.346	0.001
4	E	952	LYS	1	0.922	0.943	6.752	-0.276	-0.276	0.000	0.000	0.000	0.000
5	E	953	GLU	-1	-0.862	-0.933	2.661	-1.371	-0.707	0.153	-0.248	-0.569	-0.002
6	E	954	GLN	0	-0.034	-0.009	3.732	0.620	0.957	0.002	-0.064	-0.275	0.000
7	E	955	LEU	0	0.004	0.004	5.978	0.302	0.302	0.000	0.000	0.000	0.000
8	E	956	LEU	0	0.033	0.020	7.580	0.125	0.125	0.000	0.000	0.000	0.000
9	E	957	TYR	0	-0.047	-0.024	6.804	0.117	0.117	0.000	0.000	0.000	0.000
10	E	958	LEU	0	0.006	-0.013	8.633	0.113	0.113	0.000	0.000	0.000	0.000
11	E	959	SER	0	-0.010	0.002	11.423	0.050	0.050	0.000	0.000	0.000	0.000
12	E	960	LYS	1	0.845	0.921	7.740	0.395	0.395	0.000	0.000	0.000	0.000
13	E	961	LEU	0	-0.072	-0.021	12.638	0.032	0.032	0.000	0.000	0.000	0.000
14	E	962	LEU	0	-0.060	-0.052	14.456	0.028	0.028	0.000	0.000	0.000	0.000
15	E	963	ASP	-1	-0.956	-0.953	16.736	-0.098	-0.098	0.000	0.000	0.000	0.000
16	E	964	PHE	0	-0.050	-0.014	14.276	0.007	0.007	0.000	0.000	0.000	0.000
17	E	965	GLU	-1	-0.866	-0.942	16.579	-0.078	-0.078	0.000	0.000	0.000	0.000
18	E	966	VAL	0	-0.030	-0.032	12.930	-0.019	-0.019	0.000	0.000	0.000	0.000
19	E	967	ASN	0	-0.036	-0.012	15.943	0.039	0.039	0.000	0.000	0.000	0.000
20	E	968	PHE	0	0.022	0.002	11.086	-0.003	-0.003	0.000	0.000	0.000	0.000
21	E	969	SER	0	-0.030	-0.009	16.691	0.013	0.013	0.000	0.000	0.000	0.000
22	E	970	ASP	-1	-0.788	-0.864	16.594	0.106	0.106	0.000	0.000	0.000	0.000
23	E	971	TYR	0	-0.024	-0.005	19.500	0.002	0.002	0.000	0.000	0.000	0.000
24	E	972	PRO	0	0.012	-0.009	21.870	0.002	0.002	0.000	0.000	0.000	0.000
25	E	973	LYS	1	0.952	0.994	23.043	-0.072	-0.072	0.000	0.000	0.000	0.000
26	E	974	GLY	0	0.014	0.011	24.625	-0.010	-0.010	0.000	0.000	0.000	0.000
27	E	975	ASN	0	-0.040	-0.034	27.993	0.004	0.004	0.000	0.000	0.000	0.000
28	E	976	HIS	0	0.030	0.032	26.850	-0.009	-0.009	0.000	0.000	0.000	0.000
29	E	977	ASN	0	-0.048	-0.040	26.060	0.008	0.008	0.000	0.000	0.000	0.000
30	E	978	GLU	-1	-0.902	-0.953	22.006	0.000	0.000	0.000	0.000	0.000	0.000
31	E	979	PHE	0	-0.008	0.010	19.451	0.006	0.006	0.000	0.000	0.000	0.000
32	E	980	LEU	0	0.031	0.015	20.537	-0.015	-0.015	0.000	0.000	0.000	0.000
33	E	981	THR	0	-0.034	-0.020	15.229	0.018	0.018	0.000	0.000	0.000	0.000
34	E	982	ILE	0	0.005	-0.004	18.463	-0.023	-0.023	0.000	0.000	0.000	0.000
35	E	983	VAL	0	-0.002	-0.005	14.179	0.013	0.013	0.000	0.000	0.000	0.000
36	E	984	THR	0	-0.048	-0.019	17.457	-0.012	-0.012	0.000	0.000	0.000	0.000
37	E	985	LEU	0	0.045	0.014	15.478	-0.007	-0.007	0.000	0.000	0.000	0.000
38	E	986	SER	0	0.001	0.006	18.779	0.007	0.007	0.000	0.000	0.000	0.000
39	E	987	THR	0	-0.012	-0.009	18.657	-0.004	-0.004	0.000	0.000	0.000	0.000
40	E	988	HIS	0	-0.030	0.012	21.592	0.015	0.015	0.000	0.000	0.000	0.000
41	E	989	PRO	0	0.022	-0.011	24.882	-0.004	-0.004	0.000	0.000	0.000	0.000
42	E	990	PRO	0	0.048	0.023	22.957	-0.013	-0.013	0.000	0.000	0.000	0.000
43	E	991	GLN	0	-0.023	-0.014	19.725	0.001	0.001	0.000	0.000	0.000	0.000
44	E	992	ILE	0	0.005	0.001	21.226	0.007	0.007	0.000	0.000	0.000	0.000
45	E	993	CYS	0	-0.035	0.000	17.757	-0.007	-0.007	0.000	0.000	0.000	0.000
46	E	994	HIS	0	0.031	0.008	19.232	0.013	0.013	0.000	0.000	0.000	0.000
47	E	995	GLY	0	0.024	0.008	16.810	-0.030	-0.030	0.000	0.000	0.000	0.000
48	E	996	VAL	0	-0.028	-0.013	17.876	0.028	0.028	0.000	0.000	0.000	0.000
49	E	997	GLY	0	0.044	0.015	17.252	-0.013	-0.013	0.000	0.000	0.000	0.000
50	E	998	LYS	1	0.794	0.878	18.117	-0.020	-0.020	0.000	0.000	0.000	0.000
51	E	999	SER	0	0.014	-0.003	15.724	0.031	0.031	0.000	0.000	0.000	0.000
52	E	1000	SER	0	0.043	0.015	16.385	-0.020	-0.020	0.000	0.000	0.000	0.000
53	E	1001	GLU	-1	-0.919	-0.953	10.129	0.849	0.849	0.000	0.000	0.000	0.000
54	E	1002	GLU	-1	-0.845	-0.922	11.967	0.049	0.049	0.000	0.000	0.000	0.000
55	E	1003	SER	0	0.013	0.005	13.631	-0.055	-0.055	0.000	0.000	0.000	0.000
56	E	1004	GLN	0	0.016	0.000	11.713	0.039	0.039	0.000	0.000	0.000	0.000
57	E	1005	ASN	0	-0.053	-0.038	7.793	-0.283	-0.283	0.000	0.000	0.000	0.000
58	E	1006	ASP	-1	-0.827	-0.905	10.690	-0.273	-0.273	0.000	0.000	0.000	0.000
59	E	1007	ALA	0	0.009	0.008	13.697	-0.039	-0.039	0.000	0.000	0.000	0.000
60	E	1008	ALA	0	-0.006	-0.008	10.006	-0.025	-0.025	0.000	0.000	0.000	0.000
61	E	1009	SER	0	-0.020	-0.004	11.269	-0.083	-0.083	0.000	0.000	0.000	0.000
62	E	1010	ASN	0	-0.024	-0.017	12.211	-0.021	-0.021	0.000	0.000	0.000	0.000
63	E	1011	ALA	0	0.033	0.018	13.881	0.015	0.015	0.000	0.000	0.000	0.000
64	E	1012	LEU	0	0.002	0.001	8.957	0.013	0.013	0.000	0.000	0.000	0.000
65	E	1013	LYS	1	0.864	0.938	13.414	0.297	0.297	0.000	0.000	0.000	0.000
66	E	1014	ILE	0	0.010	0.018	16.046	0.019	0.019	0.000	0.000	0.000	0.000
67	E	1015	LEU	0	0.023	0.004	14.623	0.014	0.014	0.000	0.000	0.000	0.000
68	E	1016	SER	0	-0.082	-0.042	15.449	0.013	0.013	0.000	0.000	0.000	0.000
69	E	1017	LYS	1	0.888	0.937	17.406	0.175	0.175	0.000	0.000	0.000	0.000
70	E	1018	LEU	0	-0.042	0.007	20.473	0.026	0.026	0.000	0.000	0.000	0.000

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