FMO DATABASE

FMODB ID: 7G74K

Calculation Name: 2QHO-B-Xray372

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: 2023-06-20

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	47
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-217557.557167
FMO2-HF: Nuclear repulsion	199994.622495
FMO2-HF: Total energy	-17562.934672
FMO2-MP2: Total energy	-17615.641588

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:179:SER)

Summations of interaction energy for fragment #1(B:179: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.
2.579	4.54	2.882	-1.884	-2.959	-0.002

Interaction energy analysis for fragmet #1(B:179:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.013

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	B	181	PRO	0	0.048	0.027	3.639	-1.239	0.140	0.016	-0.543	-0.853	0.001
4	B	182	ALA	0	0.054	0.012	5.452	0.643	0.643	0.000	0.000	0.000	0.000
5	B	183	SER	0	-0.058	-0.026	7.413	0.216	0.216	0.000	0.000	0.000	0.000
6	B	184	VAL	0	0.019	0.005	8.245	0.226	0.226	0.000	0.000	0.000	0.000
7	B	185	ILE	0	-0.027	-0.004	5.718	0.142	0.142	0.000	0.000	0.000	0.000
8	B	186	PRO	0	0.021	0.011	9.702	0.101	0.101	0.000	0.000	0.000	0.000
9	B	187	GLU	-1	-0.735	-0.864	13.154	-0.715	-0.715	0.000	0.000	0.000	0.000
10	B	188	GLU	-1	-0.866	-0.925	15.136	-0.271	-0.271	0.000	0.000	0.000	0.000
11	B	189	LEU	0	0.004	0.008	11.040	0.034	0.034	0.000	0.000	0.000	0.000
12	B	190	ILE	0	-0.034	-0.024	10.877	0.003	0.003	0.000	0.000	0.000	0.000
13	B	191	SER	0	0.041	0.018	13.832	0.051	0.051	0.000	0.000	0.000	0.000
14	B	192	GLN	0	-0.016	-0.024	16.605	0.035	0.035	0.000	0.000	0.000	0.000
15	B	193	ALA	0	-0.009	-0.002	14.354	0.037	0.037	0.000	0.000	0.000	0.000
16	B	194	GLN	0	-0.024	-0.031	16.427	0.016	0.016	0.000	0.000	0.000	0.000
17	B	195	VAL	0	-0.026	-0.004	18.366	0.029	0.029	0.000	0.000	0.000	0.000
18	B	196	VAL	0	-0.011	0.013	19.642	0.027	0.027	0.000	0.000	0.000	0.000
19	B	197	LEU	0	-0.058	-0.024	16.177	0.018	0.018	0.000	0.000	0.000	0.000
20	B	198	GLN	0	0.051	0.018	20.092	-0.032	-0.032	0.000	0.000	0.000	0.000
21	B	199	GLY	0	-0.015	-0.010	22.304	0.013	0.013	0.000	0.000	0.000	0.000
22	B	200	LYS	1	0.915	0.966	16.659	0.209	0.209	0.000	0.000	0.000	0.000
23	B	201	SER	0	0.015	0.014	15.371	-0.018	-0.018	0.000	0.000	0.000	0.000
24	B	202	ARG	1	0.934	0.922	13.682	0.753	0.753	0.000	0.000	0.000	0.000
25	B	203	SER	0	-0.026	-0.004	11.569	-0.082	-0.082	0.000	0.000	0.000	0.000
26	B	204	VAL	0	-0.041	-0.022	10.376	-0.200	-0.200	0.000	0.000	0.000	0.000
27	B	205	ILE	0	0.073	0.047	10.655	-0.039	-0.039	0.000	0.000	0.000	0.000
28	B	206	ILE	0	-0.027	-0.011	7.154	-0.015	-0.015	0.000	0.000	0.000	0.000
29	B	207	ARG	1	0.934	0.969	6.005	0.770	0.770	0.000	0.000	0.000	0.000
30	B	208	GLU	-1	-0.870	-0.928	5.890	-0.356	-0.356	0.000	0.000	0.000	0.000
31	B	209	LEU	0	0.057	0.028	7.316	0.244	0.244	0.000	0.000	0.000	0.000
32	B	210	GLN	0	-0.117	-0.068	2.017	-0.297	-0.485	2.828	-1.120	-1.520	-0.001
33	B	211	ARG	1	0.884	0.944	3.427	1.932	2.674	0.039	-0.221	-0.560	-0.002
34	B	212	THR	0	-0.017	-0.003	5.361	0.556	0.584	-0.001	0.000	-0.026	0.000
35	B	213	ASN	0	-0.036	-0.013	5.425	-0.044	-0.044	0.000	0.000	0.000	0.000
36	B	214	LEU	0	-0.018	-0.029	6.050	-0.246	-0.246	0.000	0.000	0.000	0.000
37	B	215	ASP	-1	-0.849	-0.895	8.462	0.141	0.141	0.000	0.000	0.000	0.000
38	B	216	VAL	0	0.021	-0.012	11.465	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	217	ASN	0	0.030	0.014	12.942	-0.033	-0.033	0.000	0.000	0.000	0.000
40	B	218	LEU	0	-0.004	0.009	11.466	0.004	0.004	0.000	0.000	0.000	0.000
41	B	219	ALA	0	-0.009	-0.007	10.340	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	220	VAL	0	0.018	-0.002	12.163	-0.028	-0.028	0.000	0.000	0.000	0.000
43	B	221	ASN	0	-0.038	-0.031	15.677	0.006	0.006	0.000	0.000	0.000	0.000
44	B	222	ASN	0	-0.048	-0.035	11.356	0.022	0.022	0.000	0.000	0.000	0.000
45	B	223	LEU	0	-0.060	-0.033	12.727	-0.022	-0.022	0.000	0.000	0.000	0.000
46	B	224	LEU	0	-0.067	-0.016	15.937	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	225	SER	0	-0.060	-0.009	18.413	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:179:SER)