FMO DATABASE

FMODB ID: YYQ92

Calculation Name: 4NTQ-A-Xray322

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	77
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-473911.816962
FMO2-HF: Nuclear repulsion	444129.125309
FMO2-HF: Total energy	-29782.691653
FMO2-MP2: Total energy	-29871.005365

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:159:ACE )

Summations of interaction energy for fragment #1(A:159:ACE )

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.
13.702	-6.299	30.584	-5.282	-5.299	0.002

Interaction energy analysis for fragmet #1(A:159:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : -0.041

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	161	LYS	1	0.864	0.946	3.607	1.399	1.786	-0.016	0.120	-0.490	0.000
4	A	162	GLY	0	0.035	0.017	6.630	-0.075	-0.075	0.000	0.000	0.000	0.000
5	A	163	LYS	1	0.901	0.946	10.078	0.051	0.051	0.000	0.000	0.000	0.000
6	A	164	GLU	-1	-0.848	-0.933	8.388	0.203	0.203	0.000	0.000	0.000	0.000
7	A	165	ALA	0	0.013	0.013	8.705	0.026	0.026	0.000	0.000	0.000	0.000
8	A	166	GLN	0	0.016	-0.004	9.827	0.023	0.023	0.000	0.000	0.000	0.000
9	A	167	GLU	-1	-0.838	-0.917	12.972	0.018	0.018	0.000	0.000	0.000	0.000
10	A	168	ALA	0	-0.037	-0.013	9.258	0.025	0.025	0.000	0.000	0.000	0.000
11	A	169	ALA	0	0.004	-0.010	11.174	0.014	0.014	0.000	0.000	0.000	0.000
12	A	170	SER	0	-0.033	-0.010	13.172	0.027	0.027	0.000	0.000	0.000	0.000
13	A	171	ASN	0	-0.011	-0.010	13.459	0.010	0.010	0.000	0.000	0.000	0.000
14	A	172	LEU	0	-0.061	-0.020	11.401	0.010	0.010	0.000	0.000	0.000	0.000
15	A	173	GLY	0	0.017	0.020	15.647	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	174	PHE	0	-0.013	-0.021	15.880	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	175	ASP	-1	-0.849	-0.928	17.332	-0.086	-0.086	0.000	0.000	0.000	0.000
18	A	176	ARG	1	0.855	0.937	19.879	0.093	0.093	0.000	0.000	0.000	0.000
19	A	177	ARG	1	0.904	0.930	16.535	0.204	0.204	0.000	0.000	0.000	0.000
20	A	178	ILE	0	-0.046	-0.027	18.934	0.024	0.024	0.000	0.000	0.000	0.000
21	A	179	PRO	0	-0.061	-0.017	19.230	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	180	PRO	0	0.032	0.014	18.502	0.017	0.017	0.000	0.000	0.000	0.000
23	A	181	GLN	0	0.002	0.007	21.293	0.027	0.027	0.000	0.000	0.000	0.000
24	A	182	LYS	1	0.972	0.976	24.384	0.101	0.101	0.000	0.000	0.000	0.000
25	A	183	ALA	0	-0.017	0.013	27.270	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	184	PRO	0	0.012	0.004	28.090	0.003	0.003	0.000	0.000	0.000	0.000
27	A	185	PHE	0	-0.003	-0.010	25.030	0.002	0.002	0.000	0.000	0.000	0.000
28	A	186	ASN	0	0.103	0.038	22.747	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	187	SER	0	0.007	0.014	19.892	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	188	HIS	0	0.007	0.004	18.681	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	189	GLY	0	0.042	0.014	16.857	0.007	0.007	0.000	0.000	0.000	0.000
32	A	190	GLN	0	-0.015	-0.014	12.442	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	191	PRO	0	-0.047	-0.003	13.209	0.045	0.045	0.000	0.000	0.000	0.000
34	A	192	VAL	0	0.025	0.012	14.748	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	193	PHE	0	-0.025	-0.015	12.459	0.041	0.041	0.000	0.000	0.000	0.000
36	A	194	TYR	0	-0.028	-0.016	16.823	0.003	0.003	0.000	0.000	0.000	0.000
37	A	195	ASP	-1	-0.828	-0.921	20.012	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	196	GLY	0	-0.013	0.016	21.004	0.015	0.015	0.000	0.000	0.000	0.000
39	A	197	LYS	1	0.883	0.944	23.033	0.085	0.085	0.000	0.000	0.000	0.000
40	A	198	ASN	0	-0.003	-0.022	19.532	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	199	TYR	0	0.021	0.009	18.101	0.007	0.007	0.000	0.000	0.000	0.000
42	A	200	ILE	0	0.022	0.035	12.378	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	201	THR	0	0.029	0.010	11.572	0.066	0.066	0.000	0.000	0.000	0.000
44	A	202	PRO	0	-0.027	-0.011	7.013	0.034	0.034	0.000	0.000	0.000	0.000
45	A	203	ASP	-1	-0.881	-0.958	6.147	-0.825	-0.825	0.000	0.000	0.000	0.000
46	A	204	ILE	0	-0.008	-0.018	5.404	-0.869	-1.030	0.000	-0.016	0.177	0.000
47	A	205	ASP	-1	-0.904	-0.937	7.308	-0.347	-0.347	0.000	0.000	0.000	0.000
48	A	206	SER	0	-0.018	-0.021	6.840	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	207	HIS	0	-0.023	-0.016	7.951	0.087	0.087	0.000	0.000	0.000	0.000
50	A	208	ASN	0	-0.035	0.016	2.410	-0.761	-0.887	3.653	-2.066	-1.460	-0.019
51	A	209	VAL	0	-0.003	-0.011	4.298	-0.063	-0.047	0.000	-0.041	0.024	0.000
52	A	210	THR	0	-0.047	-0.040	2.447	-0.004	0.341	1.155	-0.839	-0.660	-0.001
53	A	211	ASN	0	-0.031	0.019	1.634	10.428	-6.639	25.385	-5.831	-2.487	0.022
54	A	212	GLY	0	0.036	0.046	3.037	3.690	0.295	0.407	3.391	-0.403	0.000
55	A	213	TRP	0	-0.003	-0.013	6.300	-0.596	-0.596	0.000	0.000	0.000	0.000
56	A	214	LYS	1	0.836	0.933	9.411	0.719	0.719	0.000	0.000	0.000	0.000
57	A	215	MET	0	0.035	0.024	12.310	0.014	0.014	0.000	0.000	0.000	0.000
58	A	216	PHE	0	-0.026	-0.019	15.122	0.026	0.026	0.000	0.000	0.000	0.000
59	A	217	ASN	0	0.060	0.015	18.984	0.008	0.008	0.000	0.000	0.000	0.000
60	A	218	SER	0	0.029	0.016	22.330	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	219	LYS	1	0.898	0.941	25.023	0.089	0.089	0.000	0.000	0.000	0.000
62	A	220	GLY	0	0.048	0.024	21.965	0.000	0.000	0.000	0.000	0.000	0.000
63	A	221	LYS	1	0.923	0.961	22.083	0.100	0.100	0.000	0.000	0.000	0.000
64	A	222	ARG	1	0.908	0.968	14.207	0.305	0.305	0.000	0.000	0.000	0.000
65	A	223	ILE	0	-0.035	-0.032	18.536	0.022	0.022	0.000	0.000	0.000	0.000
66	A	224	GLY	0	0.012	0.015	16.384	0.024	0.024	0.000	0.000	0.000	0.000
67	A	225	THR	0	-0.049	-0.047	10.148	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	226	TYR	0	-0.062	-0.039	10.978	0.081	0.081	0.000	0.000	0.000	0.000
69	A	227	ASP	-1	-0.746	-0.868	8.677	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	228	SER	0	-0.018	-0.024	6.827	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	229	GLY	0	0.004	0.005	8.674	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	230	LEU	0	-0.076	-0.032	11.833	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	231	ASN	0	-0.001	0.011	13.395	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	232	ARG	1	0.867	0.925	13.517	0.098	0.098	0.000	0.000	0.000	0.000
75	A	233	ILE	0	-0.024	-0.001	10.760	0.020	0.020	0.000	0.000	0.000	0.000
76	A	234	LYS	1	0.940	0.959	11.049	0.268	0.268	0.000	0.000	0.000	0.000
77	A	235	ASP	-2	-1.631	-1.775	14.901	-0.425	-0.425	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:159:ACE )