FMO DATABASE

FMODB ID: 14J8Z

Calculation Name: 5D60-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D60

Chain ID: A

ChEMBL ID:

UniProt ID: G0SB31

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	56
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-218325.427594
FMO2-HF: Nuclear repulsion	195949.215398
FMO2-HF: Total energy	-22376.212197
FMO2-MP2: Total energy	-22439.591797

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:160:SER )

Summations of interaction energy for fragment #1(A:160:SER )

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.
-18.846	-13.362	6.886	-4.815	-7.555	0.024

Interaction energy analysis for fragmet #1(A:160:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.010

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	162	GLN	0	0.058	0.032	2.495	-4.273	-1.682	1.711	-1.606	-2.695	0.011
4	A	163	GLN	0	-0.020	-0.017	2.110	-12.652	-10.523	5.159	-2.961	-4.328	0.012
5	A	164	ILE	0	0.030	0.007	3.795	-1.506	-0.742	0.016	-0.248	-0.532	0.001
6	A	165	ALA	0	0.030	0.021	5.970	-0.167	-0.167	0.000	0.000	0.000	0.000
7	A	166	ALA	0	0.029	0.014	6.942	-0.269	-0.269	0.000	0.000	0.000	0.000
8	A	167	LEU	0	-0.003	-0.011	7.292	-0.138	-0.138	0.000	0.000	0.000	0.000
9	A	168	SER	0	-0.024	-0.002	9.976	0.002	0.002	0.000	0.000	0.000	0.000
10	A	169	GLU	-1	-0.934	-0.969	11.469	0.182	0.182	0.000	0.000	0.000	0.000
11	A	170	SER	0	-0.039	-0.023	12.643	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	171	LEU	0	0.010	-0.003	13.339	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	172	GLN	0	-0.005	0.013	15.967	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	173	ALA	0	0.043	0.026	17.496	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	174	THR	0	-0.012	0.001	17.918	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	175	GLN	0	-0.011	-0.016	19.666	0.014	0.014	0.000	0.000	0.000	0.000
17	A	176	GLN	0	-0.010	-0.002	21.958	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	177	GLN	0	0.003	-0.010	21.642	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	178	LEU	0	-0.015	-0.011	23.052	0.000	0.000	0.000	0.000	0.000	0.000
20	A	179	GLN	0	0.011	0.016	26.325	0.003	0.003	0.000	0.000	0.000	0.000
21	A	180	ALA	0	-0.006	0.003	27.787	0.002	0.002	0.000	0.000	0.000	0.000
22	A	181	LEU	0	0.016	0.003	27.376	0.000	0.000	0.000	0.000	0.000	0.000
23	A	182	GLN	0	-0.028	-0.015	29.153	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	183	GLN	0	-0.016	-0.003	32.338	0.002	0.002	0.000	0.000	0.000	0.000
25	A	184	GLN	0	0.035	0.015	32.006	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	185	CYS	0	-0.018	-0.015	33.937	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	186	TYR	0	-0.005	0.005	34.959	0.002	0.002	0.000	0.000	0.000	0.000
28	A	187	GLU	-1	-0.974	-0.989	38.293	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	188	LEU	0	-0.018	-0.014	37.698	0.000	0.000	0.000	0.000	0.000	0.000
30	A	189	GLU	-1	-0.920	-0.958	40.689	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	190	LYS	1	0.993	0.999	42.239	0.009	0.009	0.000	0.000	0.000	0.000
32	A	191	THR	0	-0.020	-0.017	43.975	0.001	0.001	0.000	0.000	0.000	0.000
33	A	192	ASN	0	0.022	0.006	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	193	ARG	1	0.879	0.945	44.848	0.011	0.011	0.000	0.000	0.000	0.000
35	A	194	LEU	0	0.003	0.011	48.680	0.001	0.001	0.000	0.000	0.000	0.000
36	A	195	LEU	0	0.038	0.016	47.882	0.000	0.000	0.000	0.000	0.000	0.000
37	A	196	VAL	0	-0.017	-0.003	50.194	0.000	0.000	0.000	0.000	0.000	0.000
38	A	197	SER	0	0.023	0.016	52.714	0.001	0.001	0.000	0.000	0.000	0.000
39	A	198	GLU	-1	-0.926	-0.967	54.207	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	199	VAL	0	-0.010	-0.006	54.377	0.000	0.000	0.000	0.000	0.000	0.000
41	A	200	MET	0	-0.055	-0.034	55.871	0.001	0.001	0.000	0.000	0.000	0.000
42	A	201	THR	0	0.025	0.019	58.846	0.001	0.001	0.000	0.000	0.000	0.000
43	A	202	LEU	0	0.015	-0.006	58.163	0.000	0.000	0.000	0.000	0.000	0.000
44	A	203	GLN	0	-0.012	0.002	58.694	0.001	0.001	0.000	0.000	0.000	0.000
45	A	204	LYS	1	0.944	0.966	62.865	0.008	0.008	0.000	0.000	0.000	0.000
46	A	205	MET	0	-0.012	0.002	64.184	0.000	0.000	0.000	0.000	0.000	0.000
47	A	206	VAL	0	0.034	0.026	64.518	0.000	0.000	0.000	0.000	0.000	0.000
48	A	207	LYS	1	0.947	0.958	66.106	0.012	0.012	0.000	0.000	0.000	0.000
49	A	208	ALA	0	0.007	0.009	68.999	0.000	0.000	0.000	0.000	0.000	0.000
50	A	209	GLN	0	0.028	0.012	67.961	0.000	0.000	0.000	0.000	0.000	0.000
51	A	210	ASN	0	-0.008	-0.002	71.194	0.000	0.000	0.000	0.000	0.000	0.000
52	A	211	GLN	0	-0.025	-0.003	72.962	0.000	0.000	0.000	0.000	0.000	0.000
53	A	212	ALA	0	-0.001	0.002	74.874	0.000	0.000	0.000	0.000	0.000	0.000
54	A	213	SER	0	-0.049	-0.020	74.785	0.000	0.000	0.000	0.000	0.000	0.000
55	A	214	ASN	0	-0.133	-0.069	76.412	0.000	0.000	0.000	0.000	0.000	0.000
56	A	1	NME	0	0.006	0.016	79.217	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:160:SER )