FMO DATABASE

FMODB ID: 14G2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-469160.684626
FMO2-HF: Nuclear repulsion	439528.465704
FMO2-HF: Total energy	-29632.218922
FMO2-MP2: Total energy	-29720.030369

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.
-20.798	-13.337	13.099	-6.966	-13.593	-0.037

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 : -0.003 / q_NPA : 0.004

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	162	GLY	0	0.044	0.015	3.107	-1.270	1.156	0.138	-1.281	-1.283	-0.002
4	A	163	LYS	1	0.816	0.880	5.739	-0.202	-0.202	0.000	0.000	0.000	0.000
5	A	164	GLU	-1	-0.805	-0.909	7.771	0.525	0.525	0.000	0.000	0.000	0.000
6	A	165	ALA	0	-0.005	0.013	4.989	0.226	0.226	0.000	0.000	0.000	0.000
7	A	166	GLN	0	-0.004	-0.012	7.062	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	167	GLU	-1	-0.738	-0.848	10.600	0.475	0.475	0.000	0.000	0.000	0.000
9	A	168	ALA	0	-0.006	0.011	7.988	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	169	ALA	0	0.013	0.003	9.784	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	170	SER	0	-0.059	-0.038	11.233	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	171	ASN	0	-0.052	-0.048	13.211	-0.101	-0.101	0.000	0.000	0.000	0.000
13	A	172	LEU	0	-0.035	-0.002	10.355	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	173	GLY	0	0.021	0.013	14.442	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	174	PHE	0	-0.057	-0.043	13.068	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	175	ASP	-1	-0.798	-0.885	14.059	0.423	0.423	0.000	0.000	0.000	0.000
17	A	176	ARG	1	0.863	0.943	16.061	-0.251	-0.251	0.000	0.000	0.000	0.000
18	A	177	ARG	1	0.906	0.946	10.806	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	178	ILE	0	-0.040	-0.022	13.487	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	179	PRO	0	-0.048	-0.007	13.064	0.013	0.013	0.000	0.000	0.000	0.000
21	A	180	PRO	0	0.010	0.007	11.710	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	181	GLN	0	-0.028	-0.015	14.474	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	182	LYS	1	0.978	0.975	17.433	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	183	ALA	0	0.039	0.036	20.259	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	184	PRO	0	0.020	0.006	22.069	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	185	PHE	0	0.035	0.011	18.107	0.002	0.002	0.000	0.000	0.000	0.000
27	A	186	ASN	0	-0.003	-0.006	16.436	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	187	SER	0	0.028	-0.003	14.032	0.034	0.034	0.000	0.000	0.000	0.000
29	A	188	HIS	0	-0.008	0.017	12.561	0.003	0.003	0.000	0.000	0.000	0.000
30	A	189	GLY	0	0.068	0.024	10.454	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	190	GLN	0	-0.012	-0.011	5.547	0.053	0.053	0.000	0.000	0.000	0.000
32	A	191	PRO	0	-0.052	-0.012	6.707	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	192	VAL	0	0.014	0.009	8.653	0.054	0.054	0.000	0.000	0.000	0.000
34	A	193	PHE	0	-0.001	0.002	7.277	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	194	TYR	0	-0.041	-0.034	12.328	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	195	ASP	-1	-0.704	-0.821	15.846	0.331	0.331	0.000	0.000	0.000	0.000
37	A	196	GLY	0	0.027	0.023	18.133	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	197	LYS	1	0.835	0.925	20.273	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	198	ASN	0	-0.103	-0.087	17.305	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	199	TYR	0	-0.017	-0.006	14.076	0.013	0.013	0.000	0.000	0.000	0.000
41	A	200	ILE	0	0.011	0.013	9.915	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	201	THR	0	0.025	0.006	6.958	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	202	PRO	0	0.020	0.015	2.351	-0.895	-0.215	0.765	-0.377	-1.068	0.001
44	A	203	ASP	-1	-0.784	-0.889	3.618	-2.380	-1.568	0.037	-0.299	-0.550	-0.001
45	A	204	ILE	0	0.033	0.017	2.302	-6.459	-4.046	4.456	-2.273	-4.596	-0.019
46	A	205	ASP	-1	-0.848	-0.909	3.340	-0.030	-0.314	0.013	0.493	-0.222	0.000
47	A	206	SER	0	0.005	-0.003	5.883	-0.490	-0.490	0.000	0.000	0.000	0.000
48	A	207	HIS	0	0.013	-0.003	7.895	0.043	0.043	0.000	0.000	0.000	0.000
49	A	208	ASN	0	-0.058	-0.026	2.100	-7.525	-5.675	4.384	-2.819	-3.414	-0.033
50	A	209	VAL	0	0.000	-0.003	4.850	0.594	0.686	-0.001	-0.007	-0.084	0.000
51	A	210	THR	0	-0.010	-0.020	4.472	-0.477	-0.421	-0.001	-0.011	-0.044	0.000
52	A	211	ASN	0	-0.050	-0.020	2.548	-2.182	-1.239	3.237	-2.285	-1.895	0.015
53	A	212	GLY	0	0.064	0.052	3.447	-1.516	-3.226	0.072	1.901	-0.263	0.002
54	A	213	TRP	0	-0.015	-0.012	4.727	0.756	0.939	-0.001	-0.008	-0.174	0.000
55	A	214	LYS	1	0.718	0.849	7.254	0.066	0.066	0.000	0.000	0.000	0.000
56	A	215	MET	0	0.044	0.032	9.393	0.080	0.080	0.000	0.000	0.000	0.000
57	A	216	PHE	0	-0.019	-0.017	10.562	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	217	ASN	0	0.076	0.040	15.580	0.025	0.025	0.000	0.000	0.000	0.000
59	A	218	SER	0	0.049	0.015	19.107	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	219	LYS	1	0.888	0.942	21.323	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	220	GLY	0	0.051	0.032	17.698	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	221	LYS	1	0.921	0.963	17.511	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	222	ARG	1	0.953	0.964	12.375	0.122	0.122	0.000	0.000	0.000	0.000
64	A	223	ILE	0	0.002	-0.011	15.692	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	224	GLY	0	-0.003	0.000	14.776	0.011	0.011	0.000	0.000	0.000	0.000
66	A	225	THR	0	-0.034	-0.011	9.244	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	226	TYR	0	-0.010	-0.006	10.139	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	227	ASP	-1	-0.728	-0.850	8.679	1.000	1.000	0.000	0.000	0.000	0.000
69	A	228	SER	0	-0.008	-0.014	7.240	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	229	GLY	0	0.021	0.016	8.813	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	230	LEU	0	-0.068	-0.027	10.766	-0.165	-0.165	0.000	0.000	0.000	0.000
72	A	231	ASN	0	0.007	-0.005	13.197	-0.195	-0.195	0.000	0.000	0.000	0.000
73	A	232	ARG	1	0.778	0.857	13.325	-0.093	-0.093	0.000	0.000	0.000	0.000
74	A	233	ILE	0	-0.023	-0.001	11.237	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	234	LYS	1	0.869	0.928	10.828	0.295	0.295	0.000	0.000	0.000	0.000
76	A	235	ASP	-1	-0.836	-0.880	14.481	0.054	0.054	0.000	0.000	0.000	0.000

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