FMO DATABASE

FMODB ID: V5GM1

Calculation Name: 3QHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHS

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6X3

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-398206.144731
FMO2-HF: Nuclear repulsion	371910.682968
FMO2-HF: Total energy	-26295.461763
FMO2-MP2: Total energy	-26373.685738

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-4.842	-0.803	0.761	-2.121	-2.68	-0.008

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.035

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

Sort

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	7	LEU	0	0.069	0.015	2.591	-6.604	-2.825	0.763	-2.103	-2.440	-0.008
4	A	8	GLN	0	0.043	0.024	5.147	-0.110	-0.007	-0.001	-0.003	-0.099	0.000
5	A	9	ASP	-1	-0.805	-0.867	5.243	3.398	3.398	0.000	0.000	0.000	0.000
6	A	10	PRO	0	0.026	0.005	4.032	-0.562	-0.405	-0.001	-0.015	-0.141	0.000
7	A	11	PHE	0	0.007	0.017	7.026	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.025	0.007	9.778	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.001	-0.006	9.288	-0.153	-0.153	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.014	0.011	11.206	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.014	-0.017	12.970	0.015	0.015	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.898	0.952	13.608	-0.208	-0.208	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.853	0.917	13.609	0.479	0.479	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.843	-0.908	16.651	-0.327	-0.327	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.876	0.938	18.968	0.018	0.018	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.023	0.009	18.310	0.007	0.007	0.000	0.000	0.000	0.000
17	A	21	PRO	0	0.006	0.004	21.022	0.026	0.026	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.012	0.017	18.369	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.002	-0.010	21.724	0.016	0.016	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.015	-0.007	19.203	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.010	0.007	21.742	0.005	0.005	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.061	0.021	22.185	0.016	0.016	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.008	0.005	22.744	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.016	0.000	25.084	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.014	0.015	27.118	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.013	0.005	28.385	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.854	0.921	25.539	0.013	0.013	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.033	0.031	24.615	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	33	GLN	0	0.031	0.003	24.912	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.040	0.022	24.468	0.014	0.014	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.040	0.040	21.469	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.035	0.016	15.462	0.024	0.024	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.788	-0.857	18.832	0.092	0.092	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.033	-0.034	16.727	0.009	0.009	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.047	-0.029	9.770	-0.114	-0.114	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.717	-0.843	13.508	0.859	0.859	0.000	0.000	0.000	0.000
37	A	41	GLN	0	-0.005	0.003	11.384	0.109	0.109	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.018	-0.015	12.510	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.032	-0.013	15.950	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	44	ILE	0	0.008	-0.011	15.527	0.091	0.091	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.005	0.016	17.856	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.011	0.005	20.557	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.808	0.890	22.346	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.021	-0.007	24.945	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.002	-0.002	28.082	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.017	0.016	29.435	0.000	0.000	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.053	-0.047	24.511	0.006	0.006	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.001	-0.002	25.368	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	53	MET	0	0.021	0.009	21.537	0.018	0.018	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.029	-0.014	21.012	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	55	TYR	0	0.041	0.012	19.784	0.033	0.033	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.836	0.901	11.526	-1.073	-1.073	0.000	0.000	0.000	0.000
53	A	57	HIS	0	-0.005	0.000	17.573	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.030	0.020	19.725	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.064	-0.028	17.960	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.020	-0.012	19.345	0.012	0.012	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.023	-0.022	17.669	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.004	0.000	15.821	0.026	0.026	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.007	0.004	17.045	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	64	PRO	0	0.001	0.000	17.029	0.029	0.029	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.050	-0.043	19.802	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.864	0.930	20.029	0.224	0.224	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.051	0.016	19.459	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	68	VAL	0	0.013	0.001	14.529	0.019	0.019	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.008	0.004	14.910	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	70	HIS	0	-0.084	-0.052	10.068	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	71	HIS	0	0.062	0.059	8.366	-0.294	-0.294	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)