FMO DATABASE

FMODB ID: KGKZ3

Calculation Name: 3HTU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HTU

Chain ID: A

ChEMBL ID:

UniProt ID: Q96FZ7

Base Structure: X-ray

Registration Date: 2023-09-22

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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-497471.145492
FMO2-HF: Nuclear repulsion	467478.247425
FMO2-HF: Total energy	-29992.898067
FMO2-MP2: Total energy	-30082.673966

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:102:ARG)

Summations of interaction energy for fragment #1(A:102:ARG)

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.
-312.762	-302.275	36.555	-21.235	-25.809	-0.226

Interaction energy analysis for fragmet #1(A:102:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.907

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	104	PRO	0	0.061	0.028	3.153	-7.297	-3.439	0.098	-2.097	-1.859	0.002
4	A	105	GLU	-1	-0.750	-0.876	5.859	-29.483	-29.483	0.000	0.000	0.000	0.000
5	A	106	GLU	-1	-0.896	-0.928	2.276	-55.600	-51.964	4.268	-3.346	-4.559	-0.033
6	A	107	TRP	0	0.082	0.020	2.280	-18.835	-13.097	6.103	-3.497	-8.344	-0.048
7	A	108	GLY	0	0.040	0.024	4.456	2.396	2.492	0.000	-0.014	-0.082	0.000
8	A	109	LYS	1	0.921	0.946	6.174	31.538	31.538	0.000	0.000	0.000	0.000
9	A	110	LEU	0	-0.048	-0.021	2.653	2.011	2.504	2.158	-0.570	-2.081	0.001
10	A	111	ILE	0	0.053	0.040	6.874	2.720	2.720	0.000	0.000	0.000	0.000
11	A	112	TYR	0	0.014	0.009	9.722	2.654	2.654	0.000	0.000	0.000	0.000
12	A	113	GLN	0	-0.066	-0.053	7.481	3.576	3.576	0.000	0.000	0.000	0.000
13	A	114	TRP	0	0.009	0.020	10.188	1.834	1.834	0.000	0.000	0.000	0.000
14	A	115	VAL	0	0.005	0.014	12.077	1.537	1.537	0.000	0.000	0.000	0.000
15	A	116	SER	0	-0.068	-0.027	14.918	1.707	1.707	0.000	0.000	0.000	0.000
16	A	117	ARG	1	0.857	0.910	9.751	26.866	26.866	0.000	0.000	0.000	0.000
17	A	118	SER	0	0.011	0.017	15.087	-0.457	-0.457	0.000	0.000	0.000	0.000
18	A	119	GLY	0	0.074	0.052	16.395	1.127	1.127	0.000	0.000	0.000	0.000
19	A	120	GLN	0	-0.039	-0.034	17.882	-0.447	-0.447	0.000	0.000	0.000	0.000
20	A	121	ASN	0	-0.054	-0.022	20.455	0.796	0.796	0.000	0.000	0.000	0.000
21	A	122	ASN	0	0.006	0.015	20.484	1.024	1.024	0.000	0.000	0.000	0.000
22	A	123	SER	0	0.031	0.010	20.988	-0.237	-0.237	0.000	0.000	0.000	0.000
23	A	124	VAL	0	-0.061	-0.042	20.727	-0.435	-0.435	0.000	0.000	0.000	0.000
24	A	125	PHE	0	0.046	0.028	17.609	0.062	0.062	0.000	0.000	0.000	0.000
25	A	126	THR	0	-0.015	-0.035	19.434	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	127	LEU	0	-0.023	-0.031	15.101	-0.797	-0.797	0.000	0.000	0.000	0.000
27	A	128	TYR	0	0.016	0.010	15.206	-1.075	-1.075	0.000	0.000	0.000	0.000
28	A	129	GLU	-1	-0.806	-0.876	15.626	-16.464	-16.464	0.000	0.000	0.000	0.000
29	A	130	LEU	0	-0.014	-0.011	12.463	-0.566	-0.566	0.000	0.000	0.000	0.000
30	A	131	THR	0	0.009	-0.004	10.057	-1.630	-1.630	0.000	0.000	0.000	0.000
31	A	132	ASN	0	-0.063	-0.026	11.938	-0.969	-0.969	0.000	0.000	0.000	0.000
32	A	133	GLY	0	-0.005	0.012	14.764	1.182	1.182	0.000	0.000	0.000	0.000
33	A	134	GLU	-1	-0.868	-0.940	15.588	-15.000	-15.000	0.000	0.000	0.000	0.000
34	A	135	ASP	-1	-0.955	-0.970	16.286	-16.880	-16.880	0.000	0.000	0.000	0.000
35	A	136	THR	0	-0.052	-0.047	10.762	-1.094	-1.094	0.000	0.000	0.000	0.000
36	A	137	GLU	-1	-0.938	-0.964	11.035	-20.468	-20.468	0.000	0.000	0.000	0.000
37	A	138	ASP	-1	-0.974	-0.970	10.892	-22.314	-22.314	0.000	0.000	0.000	0.000
38	A	139	GLU	-1	-0.965	-0.984	7.443	-33.327	-33.327	0.000	0.000	0.000	0.000
39	A	140	GLU	-1	-0.869	-0.935	1.750	-132.776	-136.448	23.928	-11.565	-8.692	-0.147
40	A	141	PHE	0	-0.058	-0.040	3.927	-6.884	-6.546	0.000	-0.146	-0.192	-0.001
41	A	142	HIS	0	0.044	0.053	5.937	2.756	2.756	0.000	0.000	0.000	0.000
42	A	143	GLY	0	-0.041	-0.026	7.735	-2.412	-2.412	0.000	0.000	0.000	0.000
43	A	144	LEU	0	-0.109	-0.039	5.660	0.812	0.812	0.000	0.000	0.000	0.000
44	A	145	ASP	-1	-0.779	-0.865	8.522	-24.128	-24.128	0.000	0.000	0.000	0.000
45	A	146	GLU	-1	-0.777	-0.897	10.580	-17.759	-17.759	0.000	0.000	0.000	0.000
46	A	147	ALA	0	-0.014	-0.006	12.127	0.039	0.039	0.000	0.000	0.000	0.000
47	A	148	THR	0	-0.058	-0.068	5.697	0.378	0.378	0.000	0.000	0.000	0.000
48	A	149	LEU	0	0.046	0.027	8.498	-1.397	-1.397	0.000	0.000	0.000	0.000
49	A	150	LEU	0	-0.009	-0.011	9.791	0.578	0.578	0.000	0.000	0.000	0.000
50	A	151	ARG	1	0.880	0.949	9.501	19.936	19.936	0.000	0.000	0.000	0.000
51	A	152	ALA	0	0.002	0.005	7.130	0.107	0.107	0.000	0.000	0.000	0.000
52	A	153	LEU	0	0.016	0.000	8.905	0.870	0.870	0.000	0.000	0.000	0.000
53	A	154	GLN	0	-0.014	-0.004	12.392	0.926	0.926	0.000	0.000	0.000	0.000
54	A	155	ALA	0	-0.006	0.007	10.018	1.065	1.065	0.000	0.000	0.000	0.000
55	A	156	LEU	0	0.000	0.004	10.412	0.771	0.771	0.000	0.000	0.000	0.000
56	A	157	GLN	0	0.019	0.011	13.320	0.699	0.699	0.000	0.000	0.000	0.000
57	A	158	GLN	0	-0.082	-0.041	15.189	0.398	0.398	0.000	0.000	0.000	0.000
58	A	159	GLU	-1	-0.877	-0.911	12.950	-20.476	-20.476	0.000	0.000	0.000	0.000
59	A	160	HIS	0	-0.032	-0.028	16.930	0.368	0.368	0.000	0.000	0.000	0.000
60	A	161	LYS	1	0.789	0.894	13.353	20.938	20.938	0.000	0.000	0.000	0.000
61	A	162	ALA	0	0.007	-0.008	15.760	-0.433	-0.433	0.000	0.000	0.000	0.000
62	A	163	GLU	-1	-0.953	-0.965	17.746	-12.190	-12.190	0.000	0.000	0.000	0.000
63	A	164	ILE	0	-0.017	-0.019	15.560	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	165	ILE	0	-0.007	0.002	19.407	0.734	0.734	0.000	0.000	0.000	0.000
65	A	166	THR	0	-0.005	-0.017	20.450	-0.252	-0.252	0.000	0.000	0.000	0.000
66	A	167	VAL	0	0.003	0.012	22.757	0.125	0.125	0.000	0.000	0.000	0.000
67	A	168	SER	0	0.008	-0.026	25.348	-0.406	-0.406	0.000	0.000	0.000	0.000
68	A	169	ASP	-1	-0.963	-0.971	26.595	-10.688	-10.688	0.000	0.000	0.000	0.000
69	A	170	GLY	0	0.011	-0.004	25.711	0.143	0.143	0.000	0.000	0.000	0.000
70	A	171	ARG	1	0.798	0.914	18.659	14.601	14.601	0.000	0.000	0.000	0.000
71	A	172	GLY	0	0.035	-0.012	18.981	-0.197	-0.197	0.000	0.000	0.000	0.000
72	A	173	VAL	0	-0.043	0.001	15.493	0.054	0.054	0.000	0.000	0.000	0.000
73	A	174	LYS	1	0.931	0.994	18.752	12.728	12.728	0.000	0.000	0.000	0.000
74	A	175	PHE	0	0.015	0.003	13.811	-0.472	-0.472	0.000	0.000	0.000	0.000
75	A	176	PHE	0	-0.036	-0.021	18.886	1.238	1.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ARG)