FMO DATABASE

FMODB ID: KG5G3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-387250.385511
FMO2-HF: Nuclear repulsion	358877.560263
FMO2-HF: Total energy	-28372.825248
FMO2-MP2: Total energy	-28449.070266

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.
-10.415	-3.453	7.826	-4.908	-9.877	-0.028

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 : -0.021 / q_NPA : -0.014

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	-0.001	0.010	2.885	0.174	0.598	3.820	-1.028	-3.215	-0.001
4	A	4	TYR	0	-0.084	-0.090	4.577	0.301	0.354	-0.001	-0.016	-0.036	0.000
5	A	5	ASN	0	0.012	-0.010	8.211	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.038	0.060	10.697	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.046	0.035	14.112	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.009	-0.019	16.697	0.043	0.043	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.016	-0.002	17.927	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.007	-0.010	17.974	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.022	-0.008	18.174	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.772	-0.855	13.904	-0.241	-0.241	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.007	-0.006	13.013	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.039	-0.031	8.118	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.821	-0.885	6.816	-1.579	-1.579	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.006	-0.027	3.585	-0.786	-0.506	0.002	-0.075	-0.207	0.000
17	A	17	CYS	0	-0.097	-0.036	2.769	-1.529	-0.554	2.222	-0.868	-2.330	-0.002
18	A	18	PRO	0	0.014	0.007	4.426	0.195	0.324	-0.001	-0.015	-0.112	0.000
19	A	19	ASP	-1	-0.806	-0.891	6.106	-0.582	-0.582	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.046	-0.030	4.989	-1.421	-1.335	-0.001	-0.002	-0.082	0.000
21	A	21	GLY	0	0.011	0.011	4.780	-0.315	-0.264	-0.001	-0.002	-0.048	0.000
22	A	22	TYR	0	-0.010	-0.020	4.149	0.170	0.386	0.000	-0.033	-0.183	0.000
23	A	23	PHE	0	-0.120	-0.056	2.305	-6.706	-4.333	1.192	-1.842	-1.723	-0.016
24	A	25	TYR	0	-0.041	-0.046	4.486	0.321	0.391	0.000	-0.014	-0.056	0.000
25	A	26	LYS	1	0.912	0.957	8.282	0.320	0.320	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.022	0.022	11.633	0.065	0.065	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.002	-0.018	14.987	0.028	0.028	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.020	0.003	17.503	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.008	0.021	21.926	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.777	-0.871	24.732	-0.280	-0.280	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.065	0.042	26.838	0.014	0.014	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.885	0.911	29.988	0.140	0.140	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.831	-0.871	25.044	-0.235	-0.235	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.014	0.012	24.739	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.794	0.871	20.777	0.273	0.273	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.024	-0.002	15.353	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.855	-0.889	13.470	-0.707	-0.707	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.783	0.871	9.987	0.492	0.492	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.107	0.056	8.489	0.099	0.099	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.012	-0.017	5.786	0.590	0.590	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.044	0.022	6.438	-0.746	-0.746	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.012	-0.016	8.756	0.274	0.274	0.000	0.000	0.000	0.000
43	A	45	CYS	0	0.010	0.013	8.419	-0.229	-0.229	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.005	0.000	11.264	0.080	0.080	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.839	-0.910	14.465	-0.331	-0.331	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.062	-0.023	17.941	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.002	-0.007	19.816	0.039	0.039	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.034	0.004	22.617	0.006	0.006	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.039	-0.009	24.751	0.018	0.018	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.006	-0.001	21.329	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.737	0.851	21.028	0.271	0.271	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.001	-0.018	15.600	0.016	0.016	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.017	0.012	13.112	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.040	-0.016	10.245	0.064	0.064	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.084	-0.004	5.975	0.112	0.112	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.952	0.967	3.653	0.959	1.361	0.009	-0.071	-0.340	0.000
57	A	60	ARG	1	0.946	0.965	4.009	-0.713	-0.364	0.006	-0.057	-0.297	0.000
58	A	61	ASP	-1	-0.726	-0.859	2.757	0.633	2.130	0.580	-0.880	-1.197	-0.009
59	A	62	LYS	1	0.853	0.934	4.827	0.207	0.264	-0.001	-0.005	-0.051	0.000
60	A	64	ASN	0	-0.006	-0.006	6.677	0.063	0.063	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.041	-0.006	8.732	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)