FMO DATABASE

FMODB ID: 226ZR

Calculation Name: 4LZK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LZK

Chain ID: A

ChEMBL ID:

UniProt ID: B4EII9

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1420998.272558
FMO2-HF: Nuclear repulsion	1361919.267118
FMO2-HF: Total energy	-59079.005441
FMO2-MP2: Total energy	-59254.165072

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:7:SER)

Summations of interaction energy for fragment #1(A:7:SER)

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.
-0.899	1.131	-0.017	-1.048	-0.964	0.003

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.005

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	9	ASN	0	-0.031	-0.017	3.876	0.167	2.197	-0.017	-1.048	-0.964	0.003
4	A	10	LEU	0	-0.016	-0.017	6.021	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.872	-0.934	8.264	-0.457	-0.457	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.873	0.951	10.439	-0.451	-0.451	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.032	0.014	12.435	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.000	0.009	15.523	0.017	0.017	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.048	0.018	17.731	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	16	SER	0	-0.015	-0.014	21.178	0.005	0.005	0.000	0.000	0.000	0.000
11	A	17	ILE	0	-0.001	0.019	23.295	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	18	GLN	0	0.035	0.016	26.685	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	19	ILE	0	0.000	-0.012	29.648	0.004	0.004	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.003	0.004	32.601	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.011	0.009	36.273	0.003	0.003	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.006	-0.010	38.940	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	23	ILE	0	0.025	0.003	41.908	0.002	0.002	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.763	-0.888	45.067	0.018	0.018	0.000	0.000	0.000	0.000
19	A	25	THR	0	-0.006	-0.050	48.177	0.001	0.001	0.000	0.000	0.000	0.000
20	A	26	ASN	0	-0.004	-0.005	50.588	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	27	TYR	0	0.008	0.008	49.734	0.000	0.000	0.000	0.000	0.000	0.000
22	A	28	ILE	0	0.014	0.037	47.819	0.000	0.000	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.788	0.882	52.109	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.850	0.929	52.030	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.049	-0.037	53.148	0.001	0.001	0.000	0.000	0.000	0.000
26	A	32	HIS	0	-0.032	-0.014	50.953	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	PRO	0	0.029	0.008	55.574	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.052	-0.029	58.705	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.006	0.027	54.695	0.001	0.001	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.009	-0.023	53.643	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.017	-0.001	54.947	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	ASN	0	0.007	0.001	54.610	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.041	0.023	50.501	0.002	0.002	0.000	0.000	0.000	0.000
34	A	40	GLN	0	0.004	0.010	49.741	0.003	0.003	0.000	0.000	0.000	0.000
35	A	41	ASN	0	-0.047	-0.014	50.637	0.003	0.003	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.004	0.035	47.478	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	THR	0	0.003	-0.011	50.232	0.001	0.001	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.016	0.003	46.302	0.001	0.001	0.000	0.000	0.000	0.000
39	A	45	ILE	0	-0.008	-0.006	45.504	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	PRO	0	0.003	0.014	45.490	0.003	0.003	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.041	0.008	40.652	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	THR	0	-0.022	-0.018	42.299	0.001	0.001	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.032	-0.007	44.874	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.075	-0.035	40.441	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	51	PHE	0	0.026	0.022	39.721	0.002	0.002	0.000	0.000	0.000	0.000
46	A	52	MET	0	-0.038	0.008	34.975	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.014	0.022	33.492	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.001	-0.029	28.684	0.006	0.006	0.000	0.000	0.000	0.000
49	A	55	GLY	0	-0.019	0.011	28.030	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	56	HIS	0	0.004	-0.001	24.619	0.015	0.015	0.000	0.000	0.000	0.000
51	A	57	ALA	0	0.022	0.008	21.121	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.006	-0.006	16.018	0.021	0.021	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.003	0.007	17.793	0.027	0.027	0.000	0.000	0.000	0.000
54	A	60	VAL	0	-0.044	-0.013	18.484	0.009	0.009	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.034	-0.018	22.231	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.026	-0.035	25.119	0.008	0.008	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.029	-0.005	28.801	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.811	-0.888	29.524	0.055	0.055	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.051	0.026	32.927	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	66	ASN	0	0.002	-0.007	35.484	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.062	0.034	36.776	0.001	0.001	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.018	-0.042	36.661	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.002	0.009	31.226	0.007	0.007	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.010	0.002	31.574	0.002	0.002	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.014	-0.006	26.397	0.008	0.008	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.883	0.945	22.921	-0.191	-0.191	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.026	0.022	21.905	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	74	ASN	0	-0.039	-0.043	17.007	0.090	0.090	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.002	-0.007	18.932	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	76	GLY	0	-0.006	-0.001	18.495	0.019	0.019	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.781	-0.881	20.011	0.126	0.126	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.807	0.890	22.105	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.025	-0.010	25.414	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	SER	0	-0.025	-0.046	28.480	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.012	0.003	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	82	MET	0	0.011	0.004	34.729	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.016	-0.007	38.001	0.004	0.004	0.000	0.000	0.000	0.000
78	A	84	THR	0	-0.042	-0.036	40.995	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.001	-0.003	43.899	0.002	0.002	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.017	-0.005	44.953	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.040	-0.006	46.910	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.815	-0.869	44.126	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	ASN	0	0.034	0.013	45.147	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	SER	0	-0.029	-0.018	48.687	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.001	-0.022	51.473	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	92	ASP	-1	-0.781	-0.854	51.916	0.014	0.014	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.079	-0.033	49.399	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.029	0.013	46.353	0.001	0.001	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.002	0.006	45.390	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	ILE	0	0.008	0.001	39.565	0.001	0.001	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.072	-0.055	43.505	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	98	HIS	0	0.015	0.000	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	99	VAL	0	-0.005	0.002	35.836	0.001	0.001	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.034	-0.003	37.626	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.056	0.035	34.423	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.015	-0.005	36.882	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	103	SER	0	-0.031	-0.031	36.993	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.023	0.029	33.601	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.002	-0.002	29.648	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	106	GLN	0	0.038	0.035	31.303	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.019	0.013	25.842	0.005	0.005	0.000	0.000	0.000	0.000
102	A	108	PHE	0	0.005	-0.014	27.029	0.005	0.005	0.000	0.000	0.000	0.000
103	A	109	ALA	0	-0.008	0.006	29.314	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	PRO	0	0.000	-0.009	30.887	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	111	PHE	0	0.021	0.011	31.830	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.008	0.007	34.348	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.011	-0.001	36.126	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	VAL	0	-0.015	-0.004	35.284	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.015	0.002	38.522	0.002	0.002	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.019	-0.006	38.483	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.843	-0.923	40.661	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	118	GLN	0	-0.061	-0.030	42.839	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	138	GLN	0	-0.059	-0.049	47.346	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	VAL	0	-0.003	0.015	45.155	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	PHE	0	-0.032	-0.012	41.728	0.002	0.002	0.000	0.000	0.000	0.000
116	A	141	GLN	0	-0.017	-0.016	40.983	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	142	ALA	0	-0.002	0.012	35.880	0.001	0.001	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.003	-0.007	36.372	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.848	-0.889	31.472	0.019	0.019	0.000	0.000	0.000	0.000
120	A	145	SER	0	0.000	-0.014	30.310	0.004	0.004	0.000	0.000	0.000	0.000
121	A	146	VAL	0	0.000	-0.009	24.119	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	147	ALA	0	0.019	0.029	23.362	0.001	0.001	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.807	0.883	23.122	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	149	SER	0	-0.042	-0.030	23.935	0.001	0.001	0.000	0.000	0.000	0.000
125	A	150	ALA	0	0.032	0.017	21.552	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	151	GLY	0	-0.017	-0.007	23.474	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.020	-0.027	26.258	0.001	0.001	0.000	0.000	0.000	0.000
128	A	153	GLU	-1	-0.780	-0.902	29.092	0.097	0.097	0.000	0.000	0.000	0.000
129	A	154	TYR	0	-0.019	-0.021	31.925	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.033	0.018	32.004	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	156	ALA	0	0.011	0.008	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	THR	0	-0.007	0.003	38.473	0.001	0.001	0.000	0.000	0.000	0.000
133	A	158	SER	0	0.013	0.004	40.731	0.000	0.000	0.000	0.000	0.000	0.000
134	A	159	PHE	0	0.020	-0.005	44.103	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	160	ALA	0	0.012	0.016	46.209	0.001	0.001	0.000	0.000	0.000	0.000
136	A	161	LEU	0	-0.021	-0.002	49.271	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	162	TYR	0	0.017	-0.001	50.410	0.000	0.000	0.000	0.000	0.000	0.000
138	A	163	THR	0	0.036	0.018	53.682	0.000	0.000	0.000	0.000	0.000	0.000
139	A	164	ARG	1	0.842	0.915	55.472	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	165	SER	0	-0.005	-0.005	57.879	0.000	0.000	0.000	0.000	0.000	0.000
141	A	166	GLN	0	0.026	0.001	61.719	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	167	ASN	0	-0.005	0.001	60.262	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	ARG	1	0.984	1.013	59.924	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	169	LYS	1	0.934	0.960	51.661	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	170	SER	0	0.009	0.014	57.772	0.000	0.000	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.013	0.001	54.115	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	PHE	0	-0.026	-0.010	54.970	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	GLY	0	0.048	0.007	54.551	0.001	0.001	0.000	0.000	0.000	0.000
149	A	174	TYR	0	-0.028	-0.002	50.306	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	175	PHE	0	0.015	0.001	48.408	0.001	0.001	0.000	0.000	0.000	0.000
151	A	176	PHE	0	0.018	0.005	43.540	0.000	0.000	0.000	0.000	0.000	0.000
152	A	177	TRP	0	0.019	0.005	38.448	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	178	VAL	0	-0.010	-0.013	38.589	0.001	0.001	0.000	0.000	0.000	0.000
154	A	179	TRP	0	-0.009	-0.009	31.535	0.001	0.001	0.000	0.000	0.000	0.000
155	A	180	GLN	0	-0.024	-0.010	32.656	0.007	0.007	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.019	0.016	28.904	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.029	-0.011	26.187	0.003	0.003	0.000	0.000	0.000	0.000
158	A	183	ALA	0	0.018	0.020	22.689	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	184	ALA	0	-0.016	0.002	17.742	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)