FMO DATABASE

FMODB ID: ZY2RN

Calculation Name: 4AJ5-K-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AJ5

Chain ID: K

ChEMBL ID:

UniProt ID: Q96BD8

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	115
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-618528.470553
FMO2-HF: Nuclear repulsion	571748.310898
FMO2-HF: Total energy	-46780.159655
FMO2-MP2: Total energy	-46914.861345

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(K:0:ACE )

Summations of interaction energy for fragment #1(K:0: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.
0.268	1.759	0.003	-0.537	-0.957	-0.001

Interaction energy analysis for fragmet #1(K:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.010

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	K	2	GLU	-1	-0.891	-0.931	3.844	0.372	1.532	-0.004	-0.463	-0.693	-0.001
4	K	3	ALA	0	0.028	0.027	3.683	-0.139	0.058	0.007	-0.058	-0.146	0.000
5	K	4	GLU	-1	-0.976	-0.992	4.630	-0.845	-0.711	0.000	-0.016	-0.118	0.000
6	K	5	VAL	0	0.035	-0.004	6.566	0.319	0.319	0.000	0.000	0.000	0.000
7	K	6	ASP	-1	-0.836	-0.914	8.164	0.018	0.018	0.000	0.000	0.000	0.000
8	K	7	LYS	1	0.884	0.956	9.272	0.446	0.446	0.000	0.000	0.000	0.000
9	K	8	LEU	0	-0.031	-0.016	10.912	0.076	0.076	0.000	0.000	0.000	0.000
10	K	9	GLU	-1	-0.929	-0.966	12.657	-0.121	-0.121	0.000	0.000	0.000	0.000
11	K	10	LEU	0	0.021	0.017	13.685	0.045	0.045	0.000	0.000	0.000	0.000
12	K	11	MET	0	-0.092	-0.065	13.774	0.022	0.022	0.000	0.000	0.000	0.000
13	K	12	PHE	0	0.003	0.000	16.221	0.026	0.026	0.000	0.000	0.000	0.000
14	K	13	GLN	0	0.059	0.033	17.249	0.010	0.010	0.000	0.000	0.000	0.000
15	K	14	LYS	1	0.845	0.947	19.803	0.105	0.105	0.000	0.000	0.000	0.000
16	K	15	ALA	0	0.016	-0.007	21.258	0.011	0.011	0.000	0.000	0.000	0.000
17	K	16	GLU	-1	-0.939	-0.961	22.943	-0.082	-0.082	0.000	0.000	0.000	0.000
18	K	17	SER	0	0.001	-0.002	24.466	0.011	0.011	0.000	0.000	0.000	0.000
19	K	18	ASP	-1	-0.901	-0.959	24.868	-0.079	-0.079	0.000	0.000	0.000	0.000
20	K	19	LEU	0	-0.074	-0.042	26.751	0.008	0.008	0.000	0.000	0.000	0.000
21	K	20	ASP	-1	-0.846	-0.927	28.448	-0.059	-0.059	0.000	0.000	0.000	0.000
22	K	21	TYR	0	-0.061	-0.026	30.138	0.008	0.008	0.000	0.000	0.000	0.000
23	K	22	ILE	0	-0.026	-0.019	30.927	0.005	0.005	0.000	0.000	0.000	0.000
24	K	23	GLN	0	-0.038	-0.028	33.398	0.000	0.000	0.000	0.000	0.000	0.000
25	K	24	TYR	0	-0.009	0.001	34.525	0.005	0.005	0.000	0.000	0.000	0.000
26	K	25	ARG	1	0.922	0.952	35.823	0.042	0.042	0.000	0.000	0.000	0.000
27	K	26	LEU	0	0.021	0.028	37.521	0.003	0.003	0.000	0.000	0.000	0.000
28	K	27	GLU	-1	-0.883	-0.945	38.142	-0.036	-0.036	0.000	0.000	0.000	0.000
29	K	28	TYR	0	-0.042	-0.022	40.490	0.003	0.003	0.000	0.000	0.000	0.000
30	K	29	GLU	-1	-0.953	-0.987	41.101	-0.033	-0.033	0.000	0.000	0.000	0.000
31	K	30	ILE	0	-0.039	-0.023	43.785	0.002	0.002	0.000	0.000	0.000	0.000
32	K	31	LYS	1	0.863	0.934	41.365	0.032	0.032	0.000	0.000	0.000	0.000
33	K	32	THR	0	-0.026	-0.011	45.937	0.001	0.001	0.000	0.000	0.000	0.000
34	K	33	ASN	0	-0.048	-0.001	47.614	0.002	0.002	0.000	0.000	0.000	0.000
35	K	34	HIS	0	-0.041	0.040	50.586	-0.001	-0.001	0.000	0.000	0.000	0.000
36	K	35	PRO	0	0.018	-0.033	49.402	0.000	0.000	0.000	0.000	0.000	0.000
37	K	36	ASP	-1	-0.842	-0.939	51.942	-0.018	-0.018	0.000	0.000	0.000	0.000
38	K	37	SER	0	-0.084	-0.060	54.204	0.000	0.000	0.000	0.000	0.000	0.000
39	K	38	ALA	0	0.000	0.002	50.506	-0.001	-0.001	0.000	0.000	0.000	0.000
40	K	39	SER	0	-0.120	-0.091	52.626	0.000	0.000	0.000	0.000	0.000	0.000
41	K	40	GLU	-1	-0.806	-0.880	55.876	-0.021	-0.021	0.000	0.000	0.000	0.000
42	K	41	LYS	1	0.940	0.996	53.385	0.021	0.021	0.000	0.000	0.000	0.000
43	K	42	ASN	0	-0.061	-0.044	52.526	-0.001	-0.001	0.000	0.000	0.000	0.000
44	K	43	PRO	0	0.106	0.042	49.560	0.000	0.000	0.000	0.000	0.000	0.000
45	K	44	VAL	0	0.018	0.022	49.255	0.000	0.000	0.000	0.000	0.000	0.000
46	K	45	THR	0	0.000	-0.008	51.928	0.000	0.000	0.000	0.000	0.000	0.000
47	K	46	LEU	0	0.050	0.031	55.093	0.001	0.001	0.000	0.000	0.000	0.000
48	K	47	LEU	0	0.058	0.029	51.652	0.001	0.001	0.000	0.000	0.000	0.000
49	K	48	LYS	1	0.920	0.957	55.213	0.026	0.026	0.000	0.000	0.000	0.000
50	K	49	GLU	-1	-0.898	-0.949	57.535	-0.021	-0.021	0.000	0.000	0.000	0.000
51	K	50	LEU	0	-0.007	-0.001	57.660	0.001	0.001	0.000	0.000	0.000	0.000
52	K	51	SER	0	-0.015	-0.018	58.005	0.000	0.000	0.000	0.000	0.000	0.000
53	K	52	VAL	0	-0.012	0.003	60.529	0.001	0.001	0.000	0.000	0.000	0.000
54	K	53	ILE	0	0.017	0.002	63.594	0.001	0.001	0.000	0.000	0.000	0.000
55	K	54	LYS	1	0.951	0.998	61.906	0.023	0.023	0.000	0.000	0.000	0.000
56	K	55	SER	0	0.031	0.012	64.239	0.000	0.000	0.000	0.000	0.000	0.000
57	K	56	ARG	1	0.979	0.991	65.890	0.018	0.018	0.000	0.000	0.000	0.000
58	K	57	TYR	0	0.016	0.006	67.871	0.000	0.000	0.000	0.000	0.000	0.000
59	K	58	GLN	0	0.012	0.010	65.320	0.001	0.001	0.000	0.000	0.000	0.000
60	K	59	THR	0	-0.017	-0.027	69.021	0.001	0.001	0.000	0.000	0.000	0.000
61	K	60	LEU	0	-0.035	-0.024	71.413	0.001	0.001	0.000	0.000	0.000	0.000
62	K	61	TYR	0	0.030	0.022	72.733	0.001	0.001	0.000	0.000	0.000	0.000
63	K	62	ALA	0	0.003	0.001	72.729	0.000	0.000	0.000	0.000	0.000	0.000
64	K	63	ARG	1	0.954	0.976	74.738	0.015	0.015	0.000	0.000	0.000	0.000
65	K	64	PHE	0	0.006	0.002	77.647	0.000	0.000	0.000	0.000	0.000	0.000
66	K	65	LYS	1	0.923	0.970	76.295	0.017	0.017	0.000	0.000	0.000	0.000
67	K	66	PRO	0	0.035	0.016	78.777	0.000	0.000	0.000	0.000	0.000	0.000
68	K	67	VAL	0	0.083	0.045	81.797	0.000	0.000	0.000	0.000	0.000	0.000
69	K	68	ALA	0	-0.012	-0.017	82.696	0.000	0.000	0.000	0.000	0.000	0.000
70	K	69	VAL	0	-0.042	-0.026	83.588	0.000	0.000	0.000	0.000	0.000	0.000
71	K	70	GLU	-1	-0.895	-0.936	85.445	-0.012	-0.012	0.000	0.000	0.000	0.000
72	K	71	GLN	0	-0.038	-0.016	87.321	0.001	0.001	0.000	0.000	0.000	0.000
73	K	72	LYS	1	0.909	0.947	84.429	0.014	0.014	0.000	0.000	0.000	0.000
74	K	73	GLU	-1	-0.836	-0.887	89.613	-0.011	-0.011	0.000	0.000	0.000	0.000
75	K	74	SER	0	-0.009	-0.009	91.323	0.000	0.000	0.000	0.000	0.000	0.000
76	K	75	LYS	1	0.966	0.979	92.583	0.011	0.011	0.000	0.000	0.000	0.000
77	K	76	SER	0	0.034	0.018	94.123	0.000	0.000	0.000	0.000	0.000	0.000
78	K	77	ARG	1	0.871	0.919	91.986	0.011	0.011	0.000	0.000	0.000	0.000
79	K	78	ILE	0	0.015	0.008	97.537	0.000	0.000	0.000	0.000	0.000	0.000
80	K	79	CYS	0	-0.040	-0.022	98.449	0.000	0.000	0.000	0.000	0.000	0.000
81	K	80	ALA	0	0.029	0.017	99.868	0.000	0.000	0.000	0.000	0.000	0.000
82	K	81	THR	0	-0.007	-0.014	101.700	0.000	0.000	0.000	0.000	0.000	0.000
83	K	82	VAL	0	0.056	0.046	103.169	0.000	0.000	0.000	0.000	0.000	0.000
84	K	83	LYS	1	0.974	1.007	104.210	0.009	0.009	0.000	0.000	0.000	0.000
85	K	84	LYS	1	0.907	0.937	106.010	0.008	0.008	0.000	0.000	0.000	0.000
86	K	85	THR	0	0.000	-0.015	107.728	0.000	0.000	0.000	0.000	0.000	0.000
87	K	86	MET	0	0.038	0.019	108.952	0.000	0.000	0.000	0.000	0.000	0.000
88	K	87	ASN	0	-0.050	-0.027	108.554	0.000	0.000	0.000	0.000	0.000	0.000
89	K	88	MET	0	-0.003	-0.007	110.988	0.000	0.000	0.000	0.000	0.000	0.000
90	K	89	ILE	0	0.065	0.043	113.365	0.000	0.000	0.000	0.000	0.000	0.000
91	K	90	GLN	0	0.031	0.015	114.193	0.000	0.000	0.000	0.000	0.000	0.000
92	K	91	LYS	1	0.884	0.937	112.820	0.008	0.008	0.000	0.000	0.000	0.000
93	K	92	LEU	0	0.058	0.033	118.035	0.000	0.000	0.000	0.000	0.000	0.000
94	K	93	GLN	0	-0.015	0.021	118.570	0.000	0.000	0.000	0.000	0.000	0.000
95	K	94	LYS	1	0.870	0.931	117.902	0.007	0.007	0.000	0.000	0.000	0.000
96	K	95	GLN	0	-0.047	-0.013	122.203	0.000	0.000	0.000	0.000	0.000	0.000
97	K	96	THR	0	-0.064	-0.043	124.308	0.000	0.000	0.000	0.000	0.000	0.000
98	K	97	ASP	-1	-0.876	-0.921	125.173	-0.006	-0.006	0.000	0.000	0.000	0.000
99	K	98	LEU	0	-0.061	-0.043	123.144	0.000	0.000	0.000	0.000	0.000	0.000
100	K	99	GLU	-1	-0.925	-0.980	121.813	-0.006	-0.006	0.000	0.000	0.000	0.000
101	K	100	LEU	0	-0.011	0.005	118.073	0.000	0.000	0.000	0.000	0.000	0.000
102	K	101	SER	0	-0.035	0.001	117.359	0.000	0.000	0.000	0.000	0.000	0.000
103	K	102	PRO	0	-0.021	-0.006	111.961	0.000	0.000	0.000	0.000	0.000	0.000
104	K	103	LEU	0	-0.014	-0.011	111.003	0.000	0.000	0.000	0.000	0.000	0.000
105	K	104	THR	0	0.128	0.056	109.670	0.000	0.000	0.000	0.000	0.000	0.000
106	K	105	LYS	1	0.886	0.940	106.493	0.008	0.008	0.000	0.000	0.000	0.000
107	K	106	GLU	-1	-0.816	-0.924	106.682	-0.008	-0.008	0.000	0.000	0.000	0.000
108	K	107	GLU	-1	-0.930	-0.957	107.976	-0.008	-0.008	0.000	0.000	0.000	0.000
109	K	108	LYS	1	0.892	0.924	103.768	0.008	0.008	0.000	0.000	0.000	0.000
110	K	109	THR	0	0.009	0.007	102.373	0.000	0.000	0.000	0.000	0.000	0.000
111	K	110	ALA	0	-0.039	-0.016	103.513	0.000	0.000	0.000	0.000	0.000	0.000
112	K	111	ALA	0	-0.055	-0.021	103.574	0.000	0.000	0.000	0.000	0.000	0.000
113	K	112	GLU	-1	-1.005	-0.986	99.275	-0.010	-0.010	0.000	0.000	0.000	0.000
114	K	113	GLN	0	-0.020	-0.013	99.884	0.000	0.000	0.000	0.000	0.000	0.000
115	K	114	NME	0	0.007	0.003	101.069	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:0:ACE )