FMO DATABASE

FMODB ID: VR181

Calculation Name: 4NTQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NTQ

Chain ID: A

ChEMBL ID:

UniProt ID: D5CBA0

Base Structure: X-ray

Registration Date: 2023-06-20

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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-469515.79086
FMO2-HF: Nuclear repulsion	439884.001175
FMO2-HF: Total energy	-29631.789686
FMO2-MP2: Total energy	-29719.646715

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:160:LEU)

Summations of interaction energy for fragment #1(A:160:LEU)

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.
-7.087	-6.597	16.596	-4.345	-12.739	-0.011

Interaction energy analysis for fragmet #1(A:160:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.017

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	162	GLY	0	0.033	0.015	3.084	-1.954	0.912	0.116	-1.492	-1.490	-0.001
4	A	163	LYS	1	0.836	0.885	5.574	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	164	GLU	-1	-0.809	-0.911	7.308	0.219	0.219	0.000	0.000	0.000	0.000
6	A	165	ALA	0	0.001	0.014	4.592	0.251	0.332	-0.001	-0.009	-0.070	0.000
7	A	166	GLN	0	0.027	-0.008	6.690	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	167	GLU	-1	-0.761	-0.857	10.012	0.456	0.456	0.000	0.000	0.000	0.000
9	A	168	ALA	0	-0.022	0.001	7.491	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	169	ALA	0	0.001	-0.009	9.247	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	170	SER	0	-0.046	-0.029	10.595	-0.133	-0.133	0.000	0.000	0.000	0.000
12	A	171	ASN	0	-0.039	-0.034	12.891	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	172	LEU	0	-0.052	-0.015	10.083	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	173	GLY	0	0.018	0.018	14.120	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	174	PHE	0	-0.048	-0.038	12.920	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	175	ASP	-1	-0.807	-0.897	14.074	0.505	0.505	0.000	0.000	0.000	0.000
17	A	176	ARG	1	0.857	0.941	16.204	-0.301	-0.301	0.000	0.000	0.000	0.000
18	A	177	ARG	1	0.905	0.946	10.377	-0.234	-0.234	0.000	0.000	0.000	0.000
19	A	178	ILE	0	-0.034	-0.023	13.588	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	179	PRO	0	-0.055	-0.011	13.003	0.023	0.023	0.000	0.000	0.000	0.000
21	A	180	PRO	0	0.030	0.011	11.842	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	181	GLN	0	-0.017	0.000	14.567	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	182	LYS	1	0.986	0.980	17.515	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	183	ALA	0	0.014	0.032	20.539	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	184	PRO	0	0.008	0.006	21.690	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	185	PHE	0	0.018	-0.007	18.335	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	186	ASN	0	0.034	0.006	16.219	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	187	SER	0	0.017	0.004	13.832	0.044	0.044	0.000	0.000	0.000	0.000
29	A	188	HIS	0	0.005	0.005	12.426	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	189	GLY	0	0.053	0.019	9.892	0.024	0.024	0.000	0.000	0.000	0.000
31	A	190	GLN	0	-0.027	-0.018	5.708	0.138	0.138	0.000	0.000	0.000	0.000
32	A	191	PRO	0	-0.044	-0.004	6.968	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	192	VAL	0	0.020	0.012	9.064	0.093	0.093	0.000	0.000	0.000	0.000
34	A	193	PHE	0	-0.017	-0.008	7.122	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	194	TYR	0	-0.030	-0.017	12.319	0.008	0.008	0.000	0.000	0.000	0.000
36	A	195	ASP	-1	-0.826	-0.897	15.955	0.452	0.452	0.000	0.000	0.000	0.000
37	A	196	GLY	0	0.030	0.031	17.932	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	197	LYS	1	0.882	0.932	19.915	-0.302	-0.302	0.000	0.000	0.000	0.000
39	A	198	ASN	0	-0.060	-0.055	16.951	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	199	TYR	0	0.008	0.005	13.834	0.016	0.016	0.000	0.000	0.000	0.000
41	A	200	ILE	0	0.028	0.031	9.613	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	201	THR	0	0.026	0.009	6.891	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	202	PRO	0	-0.001	0.001	2.429	-0.998	-0.383	1.609	-0.645	-1.579	0.002
44	A	203	ASP	-1	-0.810	-0.905	3.848	-1.392	-0.929	0.011	-0.154	-0.320	-0.001
45	A	204	ILE	0	0.005	-0.009	2.153	-3.661	-2.805	5.722	-2.321	-4.256	-0.011
46	A	205	ASP	-1	-0.898	-0.939	3.117	0.060	-0.517	-0.006	0.920	-0.337	-0.001
47	A	206	SER	0	-0.005	-0.008	5.579	-0.406	-0.406	0.000	0.000	0.000	0.000
48	A	207	HIS	0	-0.016	-0.012	7.983	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	208	ASN	0	-0.060	-0.011	2.519	-3.743	-1.321	0.342	-1.173	-1.592	-0.009
50	A	209	VAL	0	-0.013	-0.017	5.430	0.513	0.513	0.000	0.000	0.000	0.000
51	A	210	THR	0	-0.022	-0.027	4.679	-0.500	-0.462	-0.001	-0.006	-0.030	0.000
52	A	211	ASN	0	-0.020	-0.016	2.055	0.882	-0.073	8.607	-5.072	-2.580	0.011
53	A	212	GLY	0	0.060	0.048	2.949	3.343	-2.162	0.198	5.613	-0.306	-0.001
54	A	213	TRP	0	-0.012	-0.017	4.899	0.834	1.020	-0.001	-0.006	-0.179	0.000
55	A	214	LYS	1	0.753	0.874	7.447	-0.445	-0.445	0.000	0.000	0.000	0.000
56	A	215	MET	0	0.043	0.027	9.659	0.056	0.056	0.000	0.000	0.000	0.000
57	A	216	PHE	0	-0.039	-0.026	10.442	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	217	ASN	0	0.067	0.021	15.379	0.014	0.014	0.000	0.000	0.000	0.000
59	A	218	SER	0	0.064	0.034	18.886	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	219	LYS	1	0.895	0.937	21.256	-0.159	-0.159	0.000	0.000	0.000	0.000
61	A	220	GLY	0	0.041	0.023	17.516	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	221	LYS	1	0.927	0.967	17.651	-0.135	-0.135	0.000	0.000	0.000	0.000
63	A	222	ARG	1	0.952	0.980	12.270	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	223	ILE	0	-0.006	-0.018	15.892	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	224	GLY	0	0.008	0.008	15.214	0.011	0.011	0.000	0.000	0.000	0.000
66	A	225	THR	0	-0.030	-0.028	9.667	0.008	0.008	0.000	0.000	0.000	0.000
67	A	226	TYR	0	-0.031	-0.028	10.260	-0.102	-0.102	0.000	0.000	0.000	0.000
68	A	227	ASP	-1	-0.724	-0.834	8.804	1.101	1.101	0.000	0.000	0.000	0.000
69	A	228	SER	0	-0.005	-0.015	7.286	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	229	GLY	0	0.007	0.008	8.761	0.016	0.016	0.000	0.000	0.000	0.000
71	A	230	LEU	0	-0.080	-0.031	10.668	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	231	ASN	0	0.005	-0.008	13.160	-0.197	-0.197	0.000	0.000	0.000	0.000
73	A	232	ARG	1	0.815	0.882	13.531	-0.206	-0.206	0.000	0.000	0.000	0.000
74	A	233	ILE	0	-0.015	0.003	11.463	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	234	LYS	1	0.973	0.987	11.321	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	235	ASP	-1	-0.834	-0.872	14.423	0.202	0.202	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:160:LEU)