FMO DATABASE

FMODB ID: GQM11

Calculation Name: 2QHO-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QHO

Chain ID: B

ChEMBL ID:

UniProt ID: P0CH28

Base Structure: X-ray

Registration Date: 2021-09-06

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	49
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-220739.784999
FMO2-HF: Nuclear repulsion	203005.874158
FMO2-HF: Total energy	-17733.91084
FMO2-MP2: Total energy	-17787.158264

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(B:178:ACE )

Summations of interaction energy for fragment #1(B:178:ACE )

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.
0.782	1.5	-0.005	-0.328	-0.385	0

Interaction energy analysis for fragmet #1(B:178:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.008

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].
3	B	180	ILE	0	0.058	0.050	3.852	1.104	1.822	-0.005	-0.328	-0.385
4	B	181	PRO	0	0.049	0.029	7.088	-0.050	-0.050	0.000	0.000	0.000
5	B	182	ALA	0	0.059	0.016	8.665	0.026	0.026	0.000	0.000	0.000
6	B	183	SER	0	-0.059	-0.025	11.531	0.019	0.019	0.000	0.000	0.000
7	B	184	VAL	0	0.018	0.005	11.477	0.032	0.032	0.000	0.000	0.000
8	B	185	ILE	0	-0.030	-0.005	11.055	-0.010	-0.010	0.000	0.000	0.000
9	B	186	PRO	0	0.025	0.012	14.435	0.041	0.041	0.000	0.000	0.000
10	B	187	GLU	-1	-0.736	-0.864	18.114	-0.200	-0.200	0.000	0.000	0.000
11	B	188	GLU	-1	-0.866	-0.925	20.282	-0.148	-0.148	0.000	0.000	0.000
12	B	189	LEU	0	0.003	0.008	15.985	0.000	0.000	0.000	0.000	0.000
13	B	190	ILE	0	-0.033	-0.024	16.113	-0.011	-0.011	0.000	0.000	0.000
14	B	191	SER	0	0.041	0.018	19.377	0.010	0.010	0.000	0.000	0.000
15	B	192	GLN	0	-0.017	-0.023	21.974	-0.008	-0.008	0.000	0.000	0.000
16	B	193	ALA	0	-0.008	-0.002	19.781	0.008	0.008	0.000	0.000	0.000
17	B	194	GLN	0	-0.025	-0.031	21.894	0.008	0.008	0.000	0.000	0.000
18	B	195	VAL	0	-0.026	-0.003	23.895	0.012	0.012	0.000	0.000	0.000
19	B	196	VAL	0	-0.011	0.013	24.939	0.011	0.011	0.000	0.000	0.000
20	B	197	LEU	0	-0.058	-0.024	21.434	0.008	0.008	0.000	0.000	0.000
21	B	198	GLN	0	0.050	0.019	25.397	0.002	0.002	0.000	0.000	0.000
22	B	199	GLY	0	-0.015	-0.010	27.377	0.001	0.001	0.000	0.000	0.000
23	B	200	LYS	1	0.915	0.965	21.773	0.150	0.150	0.000	0.000	0.000
24	B	201	SER	0	0.016	0.014	19.968	-0.003	-0.003	0.000	0.000	0.000
25	B	202	ARG	1	0.932	0.921	18.251	0.163	0.163	0.000	0.000	0.000
26	B	203	SER	0	-0.027	-0.004	16.069	-0.034	-0.034	0.000	0.000	0.000
27	B	204	VAL	0	-0.040	-0.020	15.085	-0.050	-0.050	0.000	0.000	0.000
28	B	205	ILE	0	0.072	0.046	15.718	-0.046	-0.046	0.000	0.000	0.000
29	B	206	ILE	0	-0.028	-0.012	11.903	-0.045	-0.045	0.000	0.000	0.000
30	B	207	ARG	1	0.937	0.971	10.887	0.243	0.243	0.000	0.000	0.000
31	B	208	GLU	-1	-0.868	-0.926	10.871	-0.602	-0.602	0.000	0.000	0.000
32	B	209	LEU	0	0.049	0.023	12.164	-0.069	-0.069	0.000	0.000	0.000
33	B	210	GLN	0	-0.106	-0.064	7.321	-0.017	-0.017	0.000	0.000	0.000
34	B	211	ARG	1	0.893	0.949	7.578	0.164	0.164	0.000	0.000	0.000
35	B	212	THR	0	-0.021	-0.005	9.207	-0.020	-0.020	0.000	0.000	0.000
36	B	213	ASN	0	-0.041	-0.016	9.338	-0.009	-0.009	0.000	0.000	0.000
37	B	214	LEU	0	-0.021	-0.031	10.230	0.138	0.138	0.000	0.000	0.000
38	B	215	ASP	-1	-0.848	-0.895	13.018	-0.221	-0.221	0.000	0.000	0.000
39	B	216	VAL	0	0.023	-0.012	15.628	-0.016	-0.016	0.000	0.000	0.000
40	B	217	ASN	0	0.030	0.014	17.829	0.021	0.021	0.000	0.000	0.000
41	B	218	LEU	0	-0.004	0.009	14.597	0.015	0.015	0.000	0.000	0.000
42	B	219	ALA	0	-0.006	-0.007	15.183	0.003	0.003	0.000	0.000	0.000
43	B	220	VAL	0	0.015	-0.003	16.790	0.019	0.019	0.000	0.000	0.000
44	B	221	ASN	0	-0.038	-0.031	20.509	0.034	0.034	0.000	0.000	0.000
45	B	222	ASN	0	-0.049	-0.036	15.136	0.053	0.053	0.000	0.000	0.000
46	B	223	LEU	0	-0.059	-0.032	17.648	0.020	0.020	0.000	0.000	0.000
47	B	224	LEU	0	-0.065	-0.018	20.570	0.021	0.021	0.000	0.000	0.000
48	B	225	SER	0	-0.040	-0.011	22.164	0.023	0.023	0.000	0.000	0.000
49	B	226	NME	0	-0.025	0.001	22.912	-0.008	-0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:178:ACE )