FMO DATABASE

FMODB ID: 663LZ

Calculation Name: 4AOK-E-Xray321

Preferred Name:

Target Type:

Ligand Name: (2z,4s)-3-aza-5-carboxyl-2-methyl-4(methylcarboxy)pent-2-enoyl

ligand 3-letter code: 3A5

PDB ID: 4AOK

Chain ID: E

ChEMBL ID:

UniProt ID: P0A790

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	93
LigandCharge	3A5=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-595120.70985
FMO2-HF: Nuclear repulsion	558936.547284
FMO2-HF: Total energy	-36184.162567
FMO2-MP2: Total energy	-36288.228345

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(E:25:3A5 )

Summations of interaction energy for fragment #1(E:25:3A5 )

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.
-76.184	-53.836	58.247	-46.379	-34.215	-0.013

Interaction energy analysis for fragmet #1(E:25:3A5 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.551 / q_NPA : -0.524

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	E	27	ALA	0	-0.040	0.005	3.724	-12.693	-10.850	0.021	-1.115	-0.749	0.016
4	E	28	ILE	0	0.028	-0.008	5.696	0.519	0.519	0.000	0.000	0.000	0.000
5	E	29	ASP	-1	-0.769	-0.862	8.736	15.221	15.221	0.000	0.000	0.000	0.000
6	E	30	GLN	0	0.039	-0.008	12.219	0.295	0.295	0.000	0.000	0.000	0.000
7	E	31	ASP	-1	-0.851	-0.936	13.047	13.299	13.299	0.000	0.000	0.000	0.000
8	E	32	PHE	0	-0.064	-0.035	12.690	-0.636	-0.636	0.000	0.000	0.000	0.000
9	E	33	LEU	0	-0.030	-0.004	8.529	-0.130	-0.130	0.000	0.000	0.000	0.000
10	E	34	ASP	-1	-0.797	-0.888	12.585	13.659	13.659	0.000	0.000	0.000	0.000
11	E	35	ALA	0	-0.106	-0.052	16.106	-0.577	-0.577	0.000	0.000	0.000	0.000
12	E	36	ALA	0	-0.010	-0.010	13.941	-0.490	-0.490	0.000	0.000	0.000	0.000
13	E	37	GLY	0	-0.032	-0.013	15.829	-0.033	-0.033	0.000	0.000	0.000	0.000
14	E	38	ILE	0	-0.041	0.004	9.200	0.169	0.169	0.000	0.000	0.000	0.000
15	E	39	LEU	0	-0.012	-0.017	11.178	-0.434	-0.434	0.000	0.000	0.000	0.000
16	E	40	GLU	-1	-0.863	-0.938	7.182	20.808	20.808	0.000	0.000	0.000	0.000
17	E	41	ASN	0	-0.091	-0.065	6.360	0.069	0.069	0.000	0.000	0.000	0.000
18	E	42	GLU	-1	-0.845	-0.892	7.316	18.648	18.648	0.000	0.000	0.000	0.000
19	E	43	ALA	0	-0.038	-0.028	6.632	1.833	1.833	0.000	0.000	0.000	0.000
20	E	44	ILE	0	-0.003	-0.001	5.084	-1.653	-1.653	0.000	0.000	0.000	0.000
21	E	45	ASP	-1	-0.881	-0.935	7.635	28.844	28.844	0.000	0.000	0.000	0.000
22	E	46	ILE	0	0.004	-0.011	6.095	-1.134	-1.134	0.000	0.000	0.000	0.000
23	E	47	TRP	0	-0.030	-0.024	9.917	-0.167	-0.167	0.000	0.000	0.000	0.000
24	E	48	ASN	0	-0.009	-0.018	11.505	-2.943	-2.943	0.000	0.000	0.000	0.000
25	E	49	VAL	0	-0.016	-0.021	13.765	-1.305	-1.305	0.000	0.000	0.000	0.000
26	E	50	THR	0	0.010	0.028	15.878	-1.152	-1.152	0.000	0.000	0.000	0.000
27	E	51	ASN	0	-0.022	-0.017	12.675	-0.960	-0.960	0.000	0.000	0.000	0.000
28	E	52	GLY	0	-0.004	0.007	16.488	-0.405	-0.405	0.000	0.000	0.000	0.000
29	E	53	LYS	1	0.878	0.952	10.923	-28.144	-28.144	0.000	0.000	0.000	0.000
30	E	54	ARG	1	0.899	0.946	11.326	-20.724	-20.724	0.000	0.000	0.000	0.000
31	E	55	PHE	0	-0.025	-0.009	4.581	-0.451	-0.193	0.000	-0.012	-0.245	0.000
32	E	56	SER	0	0.044	0.017	6.723	-2.493	-2.493	0.000	0.000	0.000	0.000
33	E	57	THR	0	-0.069	-0.044	1.833	-17.066	-15.456	10.684	-6.388	-5.905	0.028
34	E	58	TYR	0	0.013	0.005	2.242	-17.715	-11.536	4.994	-3.763	-7.410	-0.024
35	E	59	ALA	0	0.024	0.016	2.604	-1.605	-0.751	2.407	-1.678	-1.583	-0.021
36	E	60	ILE	0	-0.011	-0.009	2.383	-2.927	-2.099	2.476	-0.824	-2.481	-0.005
37	E	61	ALA	0	0.043	0.021	4.837	1.283	1.345	0.000	-0.005	-0.057	0.000
38	E	62	ALA	0	-0.044	-0.023	8.536	0.499	0.499	0.000	0.000	0.000	0.000
39	E	63	GLU	-1	-0.951	-0.977	10.302	14.101	14.101	0.000	0.000	0.000	0.000
40	E	64	ARG	1	0.812	0.893	14.041	-13.404	-13.404	0.000	0.000	0.000	0.000
41	E	65	GLY	0	0.024	0.020	16.225	-0.553	-0.553	0.000	0.000	0.000	0.000
42	E	66	SER	0	-0.077	-0.051	14.035	0.254	0.254	0.000	0.000	0.000	0.000
43	E	67	ARG	1	0.823	0.872	15.491	-14.506	-14.506	0.000	0.000	0.000	0.000
44	E	68	ILE	0	-0.053	-0.014	9.632	0.927	0.927	0.000	0.000	0.000	0.000
45	E	69	ILE	0	0.026	-0.003	8.513	0.079	0.079	0.000	0.000	0.000	0.000
46	E	70	SER	0	-0.106	-0.038	6.029	-2.358	-2.358	0.000	0.000	0.000	0.000
47	E	71	VAL	0	0.005	-0.003	3.478	6.487	6.939	0.105	-0.379	-0.178	0.003
48	E	72	ASN	0	0.180	0.023	1.939	-45.432	-38.525	14.916	-18.682	-3.141	-0.072
49	E	73	GLY	0	0.023	0.004	2.135	5.591	7.738	7.707	-6.885	-2.970	-0.034
50	E	74	ALA	0	-0.028	-0.023	2.343	-13.055	-12.303	5.409	-2.223	-3.938	0.042
51	E	75	ALA	0	0.059	0.021	1.935	-27.576	-27.909	9.477	-3.972	-5.172	0.050
52	E	76	ALA	0	0.018	0.012	3.767	-14.147	-13.358	0.051	-0.453	-0.386	0.004
53	E	77	HIS	0	-0.043	-0.006	6.132	-9.647	-9.647	0.000	0.000	0.000	0.000
54	E	78	CYS	0	-0.133	-0.085	6.432	-6.777	-6.777	0.000	0.000	0.000	0.000
55	E	79	ALA	0	0.017	0.002	8.235	-3.740	-3.740	0.000	0.000	0.000	0.000
56	E	80	SER	0	-0.024	0.005	9.643	1.326	1.326	0.000	0.000	0.000	0.000
57	E	81	VAL	0	0.025	0.000	11.838	-0.154	-0.154	0.000	0.000	0.000	0.000
58	E	82	GLY	0	-0.013	-0.002	12.941	-1.381	-1.381	0.000	0.000	0.000	0.000
59	E	83	ASP	-1	-0.855	-0.918	12.453	23.387	23.387	0.000	0.000	0.000	0.000
60	E	84	ILE	0	0.001	-0.006	13.730	0.490	0.490	0.000	0.000	0.000	0.000
61	E	85	VAL	0	-0.004	-0.006	10.168	0.485	0.485	0.000	0.000	0.000	0.000
62	E	86	ILE	0	-0.023	-0.007	13.418	-1.479	-1.479	0.000	0.000	0.000	0.000
63	E	87	ILE	0	0.017	0.012	8.742	1.898	1.898	0.000	0.000	0.000	0.000
64	E	88	ALA	0	-0.024	-0.003	11.555	-1.945	-1.945	0.000	0.000	0.000	0.000
65	E	89	SER	0	0.006	-0.007	11.087	1.654	1.654	0.000	0.000	0.000	0.000
66	E	90	PHE	0	-0.020	-0.004	12.576	-1.500	-1.500	0.000	0.000	0.000	0.000
67	E	91	VAL	0	0.035	0.022	14.701	0.203	0.203	0.000	0.000	0.000	0.000
68	E	92	THR	0	-0.057	-0.031	17.415	-0.313	-0.313	0.000	0.000	0.000	0.000
69	E	93	MET	0	0.006	0.005	20.443	-0.309	-0.309	0.000	0.000	0.000	0.000
70	E	94	PRO	0	-0.007	0.004	23.864	0.060	0.060	0.000	0.000	0.000	0.000
71	E	95	ASP	-1	-0.830	-0.920	27.467	9.616	9.616	0.000	0.000	0.000	0.000
72	E	96	GLU	-1	-0.977	-0.980	29.229	8.776	8.776	0.000	0.000	0.000	0.000
73	E	97	GLU	-1	-0.819	-0.923	27.314	9.601	9.601	0.000	0.000	0.000	0.000
74	E	98	ALA	0	-0.026	-0.027	25.925	0.169	0.169	0.000	0.000	0.000	0.000
75	E	99	ARG	1	0.777	0.881	26.916	-9.145	-9.145	0.000	0.000	0.000	0.000
76	E	100	THR	0	-0.058	-0.024	29.423	-0.141	-0.141	0.000	0.000	0.000	0.000
77	E	101	TRP	0	0.022	0.019	20.198	-0.211	-0.211	0.000	0.000	0.000	0.000
78	E	102	ARG	1	0.904	0.945	25.024	-10.037	-10.037	0.000	0.000	0.000	0.000
79	E	103	PRO	0	0.003	0.008	20.058	0.179	0.179	0.000	0.000	0.000	0.000
80	E	104	ASN	0	0.003	0.019	18.230	-0.967	-0.967	0.000	0.000	0.000	0.000
81	E	105	VAL	0	-0.008	-0.002	18.192	0.771	0.771	0.000	0.000	0.000	0.000
82	E	106	ALA	0	0.002	0.006	17.284	-0.672	-0.672	0.000	0.000	0.000	0.000
83	E	107	TYR	0	-0.033	-0.015	18.656	0.643	0.643	0.000	0.000	0.000	0.000
84	E	108	PHE	0	0.044	-0.015	16.139	-0.301	-0.301	0.000	0.000	0.000	0.000
85	E	109	GLU	-1	-0.901	-0.976	20.403	12.245	12.245	0.000	0.000	0.000	0.000
86	E	110	GLY	0	0.012	0.015	21.379	0.009	0.009	0.000	0.000	0.000	0.000
87	E	111	ASP	-1	-0.873	-0.912	18.251	16.662	16.662	0.000	0.000	0.000	0.000
88	E	112	ASN	0	-0.012	-0.004	13.898	-0.342	-0.342	0.000	0.000	0.000	0.000
89	E	113	GLU	-1	-0.913	-0.945	17.953	12.846	12.846	0.000	0.000	0.000	0.000
90	E	114	MET	0	0.002	0.008	17.826	-0.323	-0.323	0.000	0.000	0.000	0.000
91	E	115	LYS	1	0.838	0.916	21.090	-12.409	-12.409	0.000	0.000	0.000	0.000
92	E	116	ARG	1	0.947	0.984	23.652	-11.156	-11.156	0.000	0.000	0.000	0.000
93	E	1	NME	0	-0.028	0.017	21.953	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:25:3A5 )