FMO DATABASE

FMODB ID: QV6VY

Calculation Name: 3HH7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HH7

Chain ID: A

ChEMBL ID:

UniProt ID: A8N286

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-387364.064482
FMO2-HF: Nuclear repulsion	358991.430062
FMO2-HF: Total energy	-28372.63442
FMO2-MP2: Total energy	-28448.882631

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:1:THR)

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

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.
-14.19	-6.95	10.789	-6.027	-12.001	-0.045

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.021

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	3	CYS	0	0.011	0.007	2.911	0.256	0.926	2.647	-0.326	-2.991	0.002
4	A	4	TYR	0	-0.069	-0.068	4.558	0.278	0.323	-0.001	-0.015	-0.030	0.000
5	A	5	ASN	0	0.034	0.000	8.049	-0.068	-0.068	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.047	0.068	10.268	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.053	0.033	13.774	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.009	-0.017	16.376	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.009	-0.005	17.719	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.021	-0.010	17.813	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.027	-0.004	17.964	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.802	-0.887	13.482	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.005	-0.010	12.512	0.081	0.081	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.056	-0.040	7.802	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.813	-0.885	6.795	-1.395	-1.395	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.016	-0.023	3.663	-0.876	-0.650	0.001	-0.054	-0.173	0.000
17	A	17	CYS	0	-0.099	-0.042	2.311	-1.570	-0.753	3.111	-1.109	-2.819	-0.002
18	A	18	PRO	0	0.017	0.008	4.137	0.125	0.265	-0.001	-0.022	-0.117	0.000
19	A	19	ASP	-1	-0.819	-0.908	6.020	-0.227	-0.227	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.033	-0.017	4.845	-0.907	-0.801	-0.001	-0.004	-0.101	0.000
21	A	21	GLY	0	-0.051	-0.019	4.632	-0.499	-0.428	-0.001	-0.004	-0.066	0.000
22	A	22	TYR	0	-0.006	-0.017	3.759	0.032	0.507	0.005	-0.127	-0.353	0.000
23	A	23	PHE	0	-0.111	-0.054	2.185	-10.834	-8.757	3.474	-2.809	-2.741	-0.029
24	A	25	TYR	0	-0.043	-0.054	4.821	0.268	0.315	-0.001	-0.005	-0.040	0.000
25	A	26	LYS	1	0.893	0.946	8.567	0.413	0.413	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.028	0.027	11.812	0.069	0.069	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.005	0.007	15.019	0.035	0.035	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.069	0.022	17.500	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.041	-0.022	21.590	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.839	-0.905	24.864	-0.272	-0.272	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.079	0.031	26.695	0.013	0.013	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.901	0.932	30.374	0.142	0.142	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.919	-0.941	25.513	-0.225	-0.225	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.057	-0.022	24.215	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.850	0.930	20.911	0.300	0.300	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.031	-0.032	14.944	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.827	-0.867	13.373	-0.692	-0.692	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.773	0.867	9.937	0.503	0.503	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.089	0.049	8.041	0.098	0.098	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.005	-0.012	5.398	0.618	0.618	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.055	0.034	6.067	-0.727	-0.727	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.038	-0.022	8.523	0.261	0.261	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.010	0.003	8.736	-0.203	-0.203	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.005	0.002	10.934	0.091	0.091	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.830	-0.908	14.158	-0.368	-0.368	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.070	-0.023	17.720	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.002	-0.005	19.509	0.037	0.037	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.045	0.010	22.435	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.006	0.006	24.856	0.019	0.019	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.016	-0.003	21.248	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.835	0.914	21.087	0.293	0.293	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.007	-0.021	15.435	0.012	0.012	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.045	0.023	13.182	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.058	-0.022	10.498	0.037	0.037	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.066	0.000	6.064	0.196	0.196	0.000	0.000	0.000	0.000
56	A	59	ARG	1	1.048	0.998	4.004	0.767	0.994	0.000	-0.026	-0.201	0.000
57	A	60	ARG	1	0.933	0.988	2.902	-1.689	-0.676	0.218	-0.378	-0.853	-0.005
58	A	61	ASP	-1	-0.713	-0.860	2.548	1.359	2.625	1.339	-1.140	-1.465	-0.011
59	A	62	LYS	1	0.831	0.923	4.771	0.209	0.269	-0.001	-0.008	-0.051	0.000
60	A	64	ASN	0	-0.007	-0.016	6.827	0.074	0.074	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.033	0.000	8.957	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:1:THR)