FMO DATABASE

FMODB ID: R8288

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

Total energy (hartree)

FMO2-HF: Electronic energy	-387137.851574
FMO2-HF: Nuclear repulsion	358765.495868
FMO2-HF: Total energy	-28372.355705
FMO2-MP2: Total energy	-28448.591895

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.
-13.425	-5.728	10.267	-6.095	-11.872	-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 : -0.019 / 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	3	CYS	0	-0.002	0.001	2.907	0.194	0.936	2.507	-0.330	-2.919	0.003
4	A	4	TYR	0	-0.064	-0.052	4.512	0.282	0.329	-0.001	-0.015	-0.032	0.000
5	A	5	ASN	0	0.072	0.033	7.956	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.046	0.069	10.129	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.047	0.021	13.667	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.026	-0.034	16.271	0.059	0.059	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.022	-0.017	17.693	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.024	-0.004	17.557	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.036	0.000	17.920	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.852	-0.928	13.587	-0.229	-0.229	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.012	-0.016	12.225	0.075	0.075	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.073	-0.050	7.702	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.843	-0.913	6.394	-1.491	-1.491	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.017	-0.021	3.642	-0.869	-0.650	0.001	-0.051	-0.169	0.000
17	A	17	CYS	0	-0.102	-0.042	2.247	-1.423	-0.497	2.888	-1.034	-2.781	-0.003
18	A	18	PRO	0	0.015	0.007	4.104	0.074	0.224	-0.001	-0.017	-0.131	0.000
19	A	19	ASP	-1	-0.856	-0.926	5.946	-0.280	-0.280	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.021	-0.003	4.848	-0.991	-0.991	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.057	-0.014	4.628	-0.538	-0.463	-0.001	-0.005	-0.069	0.000
22	A	22	TYR	0	-0.009	-0.009	3.639	0.045	0.544	0.009	-0.124	-0.385	0.000
23	A	23	PHE	0	-0.101	-0.052	2.221	-9.988	-7.779	2.827	-2.502	-2.534	-0.025
24	A	25	TYR	0	-0.045	-0.066	4.856	0.278	0.322	-0.001	-0.005	-0.039	0.000
25	A	26	LYS	1	0.880	0.934	8.597	0.409	0.409	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.016	0.022	11.819	0.069	0.069	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.011	-0.003	15.043	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.047	0.018	17.139	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.036	-0.016	21.609	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.913	-0.946	24.944	-0.255	-0.255	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.098	0.038	26.608	0.013	0.013	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.884	0.923	30.271	0.143	0.143	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.957	-0.957	25.683	-0.212	-0.212	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.058	-0.020	24.177	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.961	0.986	20.569	0.330	0.330	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.024	-0.018	14.859	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.843	-0.870	13.301	-0.697	-0.697	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.780	0.875	9.857	0.524	0.524	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.087	0.047	7.874	0.097	0.097	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.004	-0.016	5.329	0.617	0.617	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.063	0.037	6.005	-0.694	-0.694	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.049	-0.025	8.457	0.265	0.265	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.009	0.003	8.803	-0.206	-0.206	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.011	0.006	10.909	0.086	0.086	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.814	-0.901	14.154	-0.361	-0.361	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.079	-0.029	17.726	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.002	-0.006	19.533	0.038	0.038	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.039	0.006	22.444	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.001	0.007	24.974	0.023	0.023	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.007	0.001	21.271	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.889	0.937	21.125	0.262	0.262	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.001	-0.022	15.253	0.012	0.012	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.057	0.032	13.289	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.068	-0.027	10.662	0.041	0.041	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.055	-0.004	6.067	0.195	0.195	0.000	0.000	0.000	0.000
56	A	59	ARG	1	1.043	0.996	4.152	0.656	0.853	-0.001	-0.018	-0.179	0.000
57	A	60	ARG	1	0.929	0.985	3.086	-1.477	-0.595	0.102	-0.303	-0.680	-0.003
58	A	61	ASP	-1	-0.736	-0.887	2.442	1.235	2.882	1.939	-1.682	-1.904	-0.017
59	A	62	LYS	1	0.835	0.929	4.761	0.244	0.304	-0.001	-0.009	-0.050	0.000
60	A	64	ASN	0	0.004	-0.008	7.126	0.106	0.106	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.014	0.015	9.078	-0.003	-0.003	0.000	0.000	0.000	0.000

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