FMO DATABASE

FMODB ID: QVK4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-497327.209285
FMO2-HF: Nuclear repulsion	467334.969828
FMO2-HF: Total energy	-29992.239458
FMO2-MP2: Total energy	-30082.038387

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.
-264.203	-247.158	12.971	-11.967	-18.049	-0.106

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 : 0.910 / q_NPA : 0.974

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	104	PRO	0	0.072	0.026	2.816	-8.348	-4.313	0.359	-2.198	-2.196	-0.004
4	A	105	GLU	-1	-0.780	-0.889	5.449	-29.490	-29.490	0.000	0.000	0.000	0.000
5	A	106	GLU	-1	-0.955	-0.982	2.421	-55.433	-53.438	3.870	-2.295	-3.571	-0.023
6	A	107	TRP	0	0.065	0.021	2.458	-16.794	-11.762	5.368	-3.221	-7.179	-0.038
7	A	108	GLY	0	0.039	0.027	4.426	3.030	3.132	0.000	-0.018	-0.084	0.000
8	A	109	LYS	1	0.900	0.937	6.102	32.041	32.041	0.000	0.000	0.000	0.000
9	A	110	LEU	0	-0.024	-0.017	2.434	1.522	1.117	2.988	-0.606	-1.977	-0.003
10	A	111	ILE	0	0.037	0.034	6.674	3.046	3.046	0.000	0.000	0.000	0.000
11	A	112	TYR	0	-0.011	-0.024	9.333	2.705	2.705	0.000	0.000	0.000	0.000
12	A	113	GLN	0	-0.066	-0.056	8.041	0.123	0.123	0.000	0.000	0.000	0.000
13	A	114	TRP	0	0.007	0.015	10.612	1.772	1.772	0.000	0.000	0.000	0.000
14	A	115	VAL	0	0.004	0.017	12.221	1.513	1.513	0.000	0.000	0.000	0.000
15	A	116	SER	0	-0.053	-0.015	14.899	1.668	1.668	0.000	0.000	0.000	0.000
16	A	117	ARG	1	0.885	0.926	10.553	25.296	25.296	0.000	0.000	0.000	0.000
17	A	118	SER	0	0.018	0.017	15.256	-0.403	-0.403	0.000	0.000	0.000	0.000
18	A	119	GLY	0	0.087	0.062	16.821	1.115	1.115	0.000	0.000	0.000	0.000
19	A	120	GLN	0	-0.041	-0.040	18.425	-0.403	-0.403	0.000	0.000	0.000	0.000
20	A	121	ASN	0	-0.070	-0.026	20.686	0.858	0.858	0.000	0.000	0.000	0.000
21	A	122	ASN	0	-0.001	0.012	20.963	1.072	1.072	0.000	0.000	0.000	0.000
22	A	123	SER	0	0.032	0.005	20.899	-0.361	-0.361	0.000	0.000	0.000	0.000
23	A	124	VAL	0	-0.074	-0.045	20.529	-0.402	-0.402	0.000	0.000	0.000	0.000
24	A	125	PHE	0	0.067	0.045	17.728	0.081	0.081	0.000	0.000	0.000	0.000
25	A	126	THR	0	0.004	-0.003	19.419	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	127	LEU	0	-0.030	-0.032	14.902	-0.713	-0.713	0.000	0.000	0.000	0.000
27	A	128	TYR	0	0.015	0.012	15.228	-1.031	-1.031	0.000	0.000	0.000	0.000
28	A	129	GLU	-1	-0.840	-0.919	16.396	-16.309	-16.309	0.000	0.000	0.000	0.000
29	A	130	LEU	0	0.001	-0.001	12.736	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	131	THR	0	-0.008	-0.013	10.452	-1.554	-1.554	0.000	0.000	0.000	0.000
31	A	132	ASN	0	-0.042	-0.021	12.683	-0.853	-0.853	0.000	0.000	0.000	0.000
32	A	133	GLY	0	-0.009	0.006	15.447	1.129	1.129	0.000	0.000	0.000	0.000
33	A	134	GLU	-1	-0.868	-0.932	16.269	-15.064	-15.064	0.000	0.000	0.000	0.000
34	A	135	ASP	-1	-0.965	-0.981	16.932	-16.323	-16.323	0.000	0.000	0.000	0.000
35	A	136	THR	0	-0.072	-0.039	11.790	-1.213	-1.213	0.000	0.000	0.000	0.000
36	A	137	GLU	-1	-0.904	-0.969	11.702	-19.508	-19.508	0.000	0.000	0.000	0.000
37	A	138	ASP	-1	-0.979	-0.974	11.362	-21.518	-21.518	0.000	0.000	0.000	0.000
38	A	139	GLU	-1	-0.926	-0.962	8.418	-30.692	-30.692	0.000	0.000	0.000	0.000
39	A	140	GLU	-1	-0.980	-1.011	2.832	-84.817	-78.642	0.387	-3.618	-2.944	-0.038
40	A	141	PHE	0	-0.068	-0.045	4.589	-5.910	-5.799	-0.001	-0.011	-0.098	0.000
41	A	142	HIS	0	0.036	0.050	6.758	2.302	2.302	0.000	0.000	0.000	0.000
42	A	143	GLY	0	-0.041	-0.027	8.284	-2.291	-2.291	0.000	0.000	0.000	0.000
43	A	144	LEU	0	-0.096	-0.042	5.570	0.520	0.520	0.000	0.000	0.000	0.000
44	A	145	ASP	-1	-0.810	-0.891	8.804	-24.856	-24.856	0.000	0.000	0.000	0.000
45	A	146	GLU	-1	-0.812	-0.930	10.307	-18.003	-18.003	0.000	0.000	0.000	0.000
46	A	147	ALA	0	-0.019	-0.010	11.993	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	148	THR	0	-0.055	-0.049	5.646	0.187	0.187	0.000	0.000	0.000	0.000
48	A	149	LEU	0	0.030	0.028	8.306	-1.436	-1.436	0.000	0.000	0.000	0.000
49	A	150	LEU	0	0.009	-0.010	9.625	0.585	0.585	0.000	0.000	0.000	0.000
50	A	151	ARG	1	0.895	0.954	9.250	20.324	20.324	0.000	0.000	0.000	0.000
51	A	152	ALA	0	0.002	0.008	7.131	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	153	LEU	0	0.008	-0.006	8.561	0.914	0.914	0.000	0.000	0.000	0.000
53	A	154	GLN	0	-0.020	-0.009	12.154	0.854	0.854	0.000	0.000	0.000	0.000
54	A	155	ALA	0	0.012	0.020	9.780	1.040	1.040	0.000	0.000	0.000	0.000
55	A	156	LEU	0	-0.003	-0.003	10.660	0.836	0.836	0.000	0.000	0.000	0.000
56	A	157	GLN	0	0.024	0.012	13.141	0.763	0.763	0.000	0.000	0.000	0.000
57	A	158	GLN	0	-0.083	-0.047	14.658	0.152	0.152	0.000	0.000	0.000	0.000
58	A	159	GLU	-1	-0.979	-0.973	12.619	-20.918	-20.918	0.000	0.000	0.000	0.000
59	A	160	HIS	0	-0.036	-0.030	16.840	0.381	0.381	0.000	0.000	0.000	0.000
60	A	161	LYS	1	0.888	0.959	13.401	20.666	20.666	0.000	0.000	0.000	0.000
61	A	162	ALA	0	0.017	-0.004	15.564	-0.378	-0.378	0.000	0.000	0.000	0.000
62	A	163	GLU	-1	-0.972	-0.967	17.544	-12.217	-12.217	0.000	0.000	0.000	0.000
63	A	164	ILE	0	-0.031	-0.022	15.336	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	165	ILE	0	0.011	0.007	19.309	0.727	0.727	0.000	0.000	0.000	0.000
65	A	166	THR	0	-0.012	-0.021	20.269	-0.210	-0.210	0.000	0.000	0.000	0.000
66	A	167	VAL	0	0.003	0.015	22.633	0.127	0.127	0.000	0.000	0.000	0.000
67	A	168	SER	0	0.004	-0.033	25.212	-0.394	-0.394	0.000	0.000	0.000	0.000
68	A	169	ASP	-1	-0.963	-0.968	26.422	-10.627	-10.627	0.000	0.000	0.000	0.000
69	A	170	GLY	0	0.008	-0.006	25.602	0.146	0.146	0.000	0.000	0.000	0.000
70	A	171	ARG	1	0.834	0.951	18.248	14.588	14.588	0.000	0.000	0.000	0.000
71	A	172	GLY	0	0.027	-0.016	18.928	-0.179	-0.179	0.000	0.000	0.000	0.000
72	A	173	VAL	0	-0.035	0.004	15.471	0.037	0.037	0.000	0.000	0.000	0.000
73	A	174	LYS	1	0.940	0.995	18.758	12.658	12.658	0.000	0.000	0.000	0.000
74	A	175	PHE	0	0.024	0.008	13.403	-0.536	-0.536	0.000	0.000	0.000	0.000
75	A	176	PHE	0	-0.025	0.001	18.523	0.994	0.994	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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