FMO DATABASE

FMODB ID: 7GL8K

Calculation Name: 4LZK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1421112.728732
FMO2-HF: Nuclear repulsion	1362034.191024
FMO2-HF: Total energy	-59078.537707
FMO2-MP2: Total energy	-59253.672165

3D Structure Molmil

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.
-4.14	-1.191	-0.042	-1.485	-1.423	0.005

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 : 0.030 / q_NPA : 0.017

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	-0.005	0.004	3.428	-3.184	-0.288	-0.041	-1.482	-1.373	0.005
4	A	10	LEU	0	-0.002	-0.019	5.395	0.529	0.582	-0.001	-0.003	-0.050	0.000
5	A	11	GLU	-1	-0.901	-0.942	8.130	-1.637	-1.637	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.867	0.941	10.035	0.189	0.189	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.042	0.016	12.102	0.014	0.014	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.029	-0.004	15.220	0.023	0.023	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.030	0.005	17.468	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	16	SER	0	-0.020	-0.020	21.033	0.031	0.031	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.015	0.035	23.473	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	18	GLN	0	0.012	0.004	26.692	0.006	0.006	0.000	0.000	0.000	0.000
13	A	19	ILE	0	0.023	-0.007	29.911	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.011	0.002	32.663	0.002	0.002	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.019	0.008	36.250	0.002	0.002	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.004	-0.016	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	23	ILE	0	0.017	-0.003	41.742	0.004	0.004	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.828	-0.923	44.866	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.010	-0.041	47.834	0.002	0.002	0.000	0.000	0.000	0.000
20	A	26	ASN	0	-0.012	-0.014	50.501	0.004	0.004	0.000	0.000	0.000	0.000
21	A	27	TYR	0	-0.014	-0.017	50.117	0.002	0.002	0.000	0.000	0.000	0.000
22	A	28	ILE	0	0.018	0.031	47.644	0.002	0.002	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.792	0.879	52.042	0.026	0.026	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.929	0.979	52.954	0.021	0.021	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.035	-0.026	53.166	0.002	0.002	0.000	0.000	0.000	0.000
26	A	32	HIS	0	-0.062	-0.027	51.188	0.004	0.004	0.000	0.000	0.000	0.000
27	A	33	PRO	0	0.035	0.013	55.866	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.049	-0.028	59.096	0.000	0.000	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.006	0.029	54.584	0.002	0.002	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.014	-0.025	53.681	0.000	0.000	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.023	0.006	55.126	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	38	ASN	0	0.003	-0.001	54.719	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.044	0.022	50.697	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	GLN	0	-0.011	0.006	49.929	0.001	0.001	0.000	0.000	0.000	0.000
35	A	41	ASN	0	-0.054	-0.029	50.728	0.003	0.003	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.005	0.039	47.575	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	THR	0	0.003	-0.004	50.405	0.002	0.002	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.007	0.014	47.460	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	45	ILE	0	0.005	-0.001	45.620	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	46	PRO	0	0.005	0.009	45.660	0.001	0.001	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.058	0.013	40.702	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	THR	0	-0.045	-0.031	42.645	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.010	0.011	44.716	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.048	-0.020	40.326	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	51	PHE	0	0.009	0.012	39.644	0.002	0.002	0.000	0.000	0.000	0.000
46	A	52	MET	0	-0.047	0.019	34.934	0.000	0.000	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.012	0.017	33.748	0.000	0.000	0.000	0.000	0.000	0.000
48	A	54	ASN	0	0.024	-0.014	28.195	0.014	0.014	0.000	0.000	0.000	0.000
49	A	55	GLY	0	-0.040	0.002	28.332	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	56	HIS	0	0.008	-0.008	24.641	0.001	0.001	0.000	0.000	0.000	0.000
51	A	57	ALA	0	0.038	0.010	21.172	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.009	0.007	16.392	0.028	0.028	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.011	-0.008	18.051	0.021	0.021	0.000	0.000	0.000	0.000
54	A	60	VAL	0	-0.030	-0.005	18.813	0.041	0.041	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.028	-0.019	22.466	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.065	-0.051	25.162	0.015	0.015	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.037	-0.016	28.863	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.767	-0.858	29.823	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.028	0.011	33.178	0.002	0.002	0.000	0.000	0.000	0.000
60	A	66	ASN	0	-0.008	-0.018	35.673	0.006	0.006	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.061	0.034	36.844	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.016	-0.040	36.251	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	LEU	0	0.002	0.022	31.331	0.007	0.007	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.006	0.004	31.540	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.007	0.000	26.798	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.879	0.939	23.554	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.027	0.021	22.210	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	74	ASN	0	-0.033	-0.022	17.193	0.065	0.065	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.009	-0.024	19.286	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	76	GLY	0	-0.013	-0.004	18.852	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.782	-0.883	20.116	-0.131	-0.131	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.846	0.908	22.291	0.167	0.167	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.010	-0.002	25.676	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	80	SER	0	-0.020	-0.043	28.615	0.006	0.006	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.029	-0.008	31.839	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	82	MET	0	0.014	0.002	34.785	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.011	-0.005	37.977	0.002	0.002	0.000	0.000	0.000	0.000
78	A	84	THR	0	-0.047	-0.035	41.000	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.028	0.026	43.714	0.002	0.002	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.042	0.008	44.656	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.032	0.001	46.524	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.856	-0.902	43.814	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.020	-0.001	45.537	0.002	0.002	0.000	0.000	0.000	0.000
84	A	90	SER	0	-0.023	-0.013	48.464	0.002	0.002	0.000	0.000	0.000	0.000
85	A	91	GLY	0	-0.012	-0.018	51.158	0.001	0.001	0.000	0.000	0.000	0.000
86	A	92	ASP	-1	-0.801	-0.869	51.927	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.066	-0.035	49.440	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.013	0.004	46.027	0.004	0.004	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.011	-0.006	45.198	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	96	ILE	0	0.011	-0.002	39.420	0.004	0.004	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.080	-0.060	43.402	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	98	HIS	0	0.006	0.004	41.326	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	99	VAL	0	-0.003	0.009	35.949	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.009	0.005	38.240	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.005	0.012	35.110	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.021	-0.014	37.458	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	SER	0	-0.046	-0.036	37.333	0.003	0.003	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.025	0.026	34.056	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.006	-0.002	30.088	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	GLN	0	0.086	0.050	31.676	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.027	0.007	26.244	0.006	0.006	0.000	0.000	0.000	0.000
102	A	108	PHE	0	0.008	-0.016	27.525	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	ALA	0	-0.008	0.009	29.463	0.007	0.007	0.000	0.000	0.000	0.000
104	A	110	PRO	0	-0.004	-0.003	31.089	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	111	PHE	0	0.035	0.010	32.261	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.027	-0.001	34.761	0.003	0.003	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.026	-0.007	36.192	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	114	VAL	0	-0.011	-0.003	35.003	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.026	0.006	38.279	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.030	-0.014	38.185	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.858	-0.930	40.493	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	118	GLN	0	-0.053	-0.030	42.350	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	138	GLN	0	-0.059	-0.049	46.840	0.002	0.002	0.000	0.000	0.000	0.000
114	A	139	VAL	0	0.004	0.018	45.115	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	140	PHE	0	-0.027	-0.013	41.351	0.003	0.003	0.000	0.000	0.000	0.000
116	A	141	GLN	0	-0.011	-0.011	40.675	0.001	0.001	0.000	0.000	0.000	0.000
117	A	142	ALA	0	0.014	0.022	35.668	0.000	0.000	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.016	-0.010	36.311	0.004	0.004	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.854	-0.894	31.527	-0.084	-0.084	0.000	0.000	0.000	0.000
120	A	145	SER	0	0.009	-0.012	30.508	0.010	0.010	0.000	0.000	0.000	0.000
121	A	146	VAL	0	-0.002	-0.009	24.506	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	147	ALA	0	0.020	0.036	23.777	0.015	0.015	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.839	0.891	23.555	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	149	SER	0	-0.066	-0.033	24.133	0.017	0.017	0.000	0.000	0.000	0.000
125	A	150	ALA	0	0.017	0.006	21.904	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	151	GLY	0	0.004	0.008	23.949	0.003	0.003	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.020	-0.021	26.845	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	153	GLU	-1	-0.790	-0.902	29.643	0.041	0.041	0.000	0.000	0.000	0.000
129	A	154	TYR	0	-0.016	-0.017	32.243	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.020	0.016	32.358	0.003	0.003	0.000	0.000	0.000	0.000
131	A	156	ALA	0	0.015	0.006	36.600	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	THR	0	0.008	0.011	38.531	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	158	SER	0	0.030	0.014	40.877	0.001	0.001	0.000	0.000	0.000	0.000
134	A	159	PHE	0	0.002	-0.011	44.138	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	160	ALA	0	0.012	0.015	46.181	0.003	0.003	0.000	0.000	0.000	0.000
136	A	161	LEU	0	-0.007	0.001	49.143	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	162	TYR	0	0.013	-0.005	50.520	0.002	0.002	0.000	0.000	0.000	0.000
138	A	163	THR	0	0.055	0.032	53.675	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	164	ARG	1	0.843	0.910	55.242	0.038	0.038	0.000	0.000	0.000	0.000
140	A	165	SER	0	0.030	0.001	57.988	0.000	0.000	0.000	0.000	0.000	0.000
141	A	166	GLN	0	0.024	0.001	61.733	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	167	ASN	0	-0.028	-0.015	59.817	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	168	ARG	1	0.995	1.011	59.738	0.024	0.024	0.000	0.000	0.000	0.000
144	A	169	LYS	1	0.972	0.990	51.735	0.038	0.038	0.000	0.000	0.000	0.000
145	A	170	SER	0	0.004	0.018	57.593	0.001	0.001	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.033	-0.006	53.996	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	172	PHE	0	-0.021	-0.001	54.845	0.001	0.001	0.000	0.000	0.000	0.000
148	A	173	GLY	0	0.044	0.001	54.275	0.002	0.002	0.000	0.000	0.000	0.000
149	A	174	TYR	0	-0.047	-0.001	50.365	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	175	PHE	0	0.031	-0.005	48.386	0.003	0.003	0.000	0.000	0.000	0.000
151	A	176	PHE	0	-0.008	-0.009	43.689	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	177	TRP	0	0.029	0.010	38.359	0.001	0.001	0.000	0.000	0.000	0.000
153	A	178	VAL	0	0.014	0.001	38.876	0.001	0.001	0.000	0.000	0.000	0.000
154	A	179	TRP	0	-0.023	-0.019	31.517	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	180	GLN	0	-0.041	-0.017	33.149	0.005	0.005	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.028	0.024	29.109	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.000	-0.004	26.471	0.014	0.014	0.000	0.000	0.000	0.000
158	A	183	ALA	0	0.010	0.023	22.935	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	184	ALA	0	-0.040	-0.006	18.439	0.043	0.043	0.000	0.000	0.000	0.000

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