FMO DATABASE

FMODB ID: LZZY9

Calculation Name: 4ZWS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: C

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2023-06-21

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-695242.148514
FMO2-HF: Nuclear repulsion	654449.249567
FMO2-HF: Total energy	-40792.898947
FMO2-MP2: Total energy	-40910.482973

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-14.017	-7.102	7.817	-3.832	-10.902	-0.003

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.001

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	C	3	LEU	0	0.024	0.005	3.815	-0.257	1.860	-0.005	-1.093	-1.019	0.002
4	C	4	GLU	-1	-0.837	-0.933	6.012	-1.979	-1.979	0.000	0.000	0.000	0.000
5	C	5	ASP	-1	-0.804	-0.859	3.984	-3.328	-3.057	0.000	-0.035	-0.236	0.000
6	C	6	LEU	0	-0.068	-0.036	2.585	-0.570	0.284	1.424	-0.380	-1.897	0.000
7	C	7	GLN	0	0.031	0.009	5.560	0.373	0.373	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.765	-0.862	9.056	-0.249	-0.249	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.798	-0.891	4.610	0.338	0.442	-0.001	-0.006	-0.098	0.000
10	C	10	LEU	0	0.017	0.016	8.352	0.137	0.137	0.000	0.000	0.000	0.000
11	C	11	LYS	1	0.808	0.893	10.135	0.377	0.377	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.836	0.923	9.155	-0.048	-0.048	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.799	-0.890	9.158	0.461	0.461	0.000	0.000	0.000	0.000
14	C	14	VAL	0	-0.013	-0.020	12.654	0.034	0.034	0.000	0.000	0.000	0.000
15	C	15	PHE	0	-0.011	0.016	15.450	-0.014	-0.014	0.000	0.000	0.000	0.000
16	C	16	ILE	0	0.011	0.007	18.062	0.039	0.039	0.000	0.000	0.000	0.000
17	C	17	ASP	-1	-0.781	-0.856	20.887	0.049	0.049	0.000	0.000	0.000	0.000
18	C	18	SER	0	0.016	-0.008	23.036	0.012	0.012	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.039	-0.040	26.211	0.003	0.003	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.884	0.925	22.134	-0.091	-0.091	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.044	0.027	24.236	0.018	0.018	0.000	0.000	0.000	0.000
22	C	22	GLN	0	0.021	0.006	24.517	0.017	0.017	0.000	0.000	0.000	0.000
23	C	23	TYR	0	0.004	0.006	17.620	0.008	0.008	0.000	0.000	0.000	0.000
24	C	24	GLU	-1	-0.777	-0.885	18.967	0.211	0.211	0.000	0.000	0.000	0.000
25	C	25	ALA	0	0.015	0.011	19.738	0.031	0.031	0.000	0.000	0.000	0.000
26	C	26	ALA	0	-0.002	-0.001	20.686	0.030	0.030	0.000	0.000	0.000	0.000
27	C	27	ASN	0	-0.029	-0.019	16.073	0.078	0.078	0.000	0.000	0.000	0.000
28	C	28	ASN	0	0.018	0.007	15.805	0.037	0.037	0.000	0.000	0.000	0.000
29	C	29	VAL	0	0.010	0.008	15.520	0.065	0.065	0.000	0.000	0.000	0.000
30	C	30	MET	0	0.009	0.008	13.344	0.080	0.080	0.000	0.000	0.000	0.000
31	C	31	LEU	0	0.002	0.003	11.295	0.133	0.133	0.000	0.000	0.000	0.000
32	C	32	TYR	0	0.024	0.012	10.547	0.176	0.176	0.000	0.000	0.000	0.000
33	C	33	SER	0	-0.003	-0.002	11.378	0.197	0.197	0.000	0.000	0.000	0.000
34	C	34	LYS	1	0.784	0.883	6.264	-0.392	-0.392	0.000	0.000	0.000	0.000
35	C	35	TRP	0	0.022	-0.027	6.179	0.773	0.773	0.000	0.000	0.000	0.000
36	C	36	LEU	0	0.005	0.021	7.806	0.434	0.434	0.000	0.000	0.000	0.000
37	C	37	ASN	0	-0.014	-0.020	8.109	0.163	0.163	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.816	0.926	2.007	-1.222	-1.422	2.783	-0.451	-2.133	0.001
39	C	39	HIS	0	0.088	0.038	5.325	0.358	0.506	-0.001	-0.007	-0.140	0.000
40	C	40	SER	0	-0.037	-0.023	7.871	-0.312	-0.312	0.000	0.000	0.000	0.000
41	C	41	SER	0	-0.024	-0.028	5.487	-0.605	-0.558	-0.001	-0.008	-0.038	0.000
42	C	42	ILE	0	0.006	0.008	3.512	-1.339	-0.609	0.235	-0.170	-0.795	0.001
43	C	43	LYS	1	0.897	0.953	6.358	-1.920	-1.920	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.948	0.984	9.598	-1.637	-1.637	0.000	0.000	0.000	0.000
45	C	45	GLU	-1	-0.750	-0.838	6.309	0.367	0.367	0.000	0.000	0.000	0.000
46	C	46	MET	0	-0.032	-0.016	8.648	-0.333	-0.333	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.005	0.003	10.519	-0.173	-0.173	0.000	0.000	0.000	0.000
48	C	48	ARG	1	0.783	0.845	10.067	-0.530	-0.530	0.000	0.000	0.000	0.000
49	C	49	ILE	0	0.002	-0.001	8.281	-0.124	-0.124	0.000	0.000	0.000	0.000
50	C	50	GLU	-1	-0.769	-0.865	12.769	-0.066	-0.066	0.000	0.000	0.000	0.000
51	C	51	ALA	0	-0.005	-0.005	15.634	-0.033	-0.033	0.000	0.000	0.000	0.000
52	C	52	GLN	0	0.025	0.018	14.179	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	53	LYS	1	0.855	0.933	14.643	0.121	0.121	0.000	0.000	0.000	0.000
54	C	54	LYS	1	0.874	0.910	18.630	-0.095	-0.095	0.000	0.000	0.000	0.000
55	C	55	VAL	0	-0.012	0.003	21.062	-0.005	-0.005	0.000	0.000	0.000	0.000
56	C	56	ALA	0	0.054	0.028	21.122	-0.011	-0.011	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.076	-0.023	22.881	-0.018	-0.018	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.971	0.974	24.545	-0.094	-0.094	0.000	0.000	0.000	0.000
59	C	59	ALA	0	-0.017	0.015	26.372	0.001	0.001	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.900	0.948	22.607	0.068	0.068	0.000	0.000	0.000	0.000
61	C	97	ASP	-1	-0.794	-0.878	13.661	-0.615	-0.615	0.000	0.000	0.000	0.000
62	C	98	THR	0	-0.062	-0.073	12.306	-0.021	-0.021	0.000	0.000	0.000	0.000
63	C	99	SER	0	-0.019	0.003	8.540	-0.059	-0.059	0.000	0.000	0.000	0.000
64	C	100	LEU	0	0.004	0.001	8.093	-0.205	-0.205	0.000	0.000	0.000	0.000
65	C	101	GLN	0	0.046	0.011	10.084	0.128	0.128	0.000	0.000	0.000	0.000
66	C	102	TYR	0	0.029	0.027	4.694	-0.173	-0.034	-0.001	-0.033	-0.105	0.000
67	C	103	TRP	0	0.037	-0.001	2.303	-3.941	-2.274	2.529	-1.248	-2.949	-0.006
68	C	104	GLY	0	0.030	0.010	6.804	0.664	0.664	0.000	0.000	0.000	0.000
69	C	105	ILE	0	0.014	0.011	8.633	0.236	0.236	0.000	0.000	0.000	0.000
70	C	106	LEU	0	-0.024	-0.002	2.338	-0.746	0.152	0.855	-0.377	-1.376	-0.001
71	C	107	LEU	0	-0.029	-0.010	5.712	1.057	1.057	0.000	0.000	0.000	0.000
72	C	108	ASP	-1	-0.919	-0.959	8.140	0.431	0.431	0.000	0.000	0.000	0.000
73	C	109	PHE	0	0.034	0.018	7.705	-0.029	-0.029	0.000	0.000	0.000	0.000
74	C	110	CYS	0	-0.055	-0.034	5.829	0.509	0.649	0.000	-0.024	-0.116	0.000
75	C	111	SER	0	-0.018	-0.014	8.570	-0.019	-0.019	0.000	0.000	0.000	0.000
76	C	112	GLY	0	0.046	0.026	12.183	-0.082	-0.082	0.000	0.000	0.000	0.000
77	C	113	ALA	0	-0.021	-0.010	9.396	-0.082	-0.082	0.000	0.000	0.000	0.000
78	C	114	LEU	0	-0.016	-0.008	10.778	-0.073	-0.073	0.000	0.000	0.000	0.000
79	C	115	ASP	-1	-0.819	-0.890	12.847	0.253	0.253	0.000	0.000	0.000	0.000
80	C	116	ALA	0	0.033	0.016	13.990	-0.062	-0.062	0.000	0.000	0.000	0.000
81	C	117	ILE	0	0.000	0.000	10.913	-0.048	-0.048	0.000	0.000	0.000	0.000
82	C	118	LYS	1	0.797	0.898	15.239	-0.362	-0.362	0.000	0.000	0.000	0.000
83	C	119	SER	0	-0.023	-0.011	18.106	-0.041	-0.041	0.000	0.000	0.000	0.000
84	C	120	ARG	1	0.789	0.882	16.193	-0.267	-0.267	0.000	0.000	0.000	0.000
85	C	121	GLY	0	0.035	0.018	19.238	-0.021	-0.021	0.000	0.000	0.000	0.000
86	C	122	PHE	0	-0.029	-0.023	20.909	-0.018	-0.018	0.000	0.000	0.000	0.000
87	C	123	ALA	0	0.016	0.012	22.396	-0.020	-0.020	0.000	0.000	0.000	0.000
88	C	124	ILE	0	-0.009	-0.010	20.244	-0.018	-0.018	0.000	0.000	0.000	0.000
89	C	125	LYS	1	0.800	0.896	24.325	-0.149	-0.149	0.000	0.000	0.000	0.000
90	C	126	HIS	0	0.032	0.010	27.003	-0.013	-0.013	0.000	0.000	0.000	0.000
91	C	127	ILE	0	0.031	0.015	25.099	-0.012	-0.012	0.000	0.000	0.000	0.000
92	C	128	GLN	0	-0.025	-0.015	28.908	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	129	ASP	-1	-0.816	-0.907	30.688	0.114	0.114	0.000	0.000	0.000	0.000
94	C	130	MET	0	-0.019	-0.014	30.992	-0.008	-0.008	0.000	0.000	0.000	0.000
95	C	131	ARG	1	0.837	0.922	28.607	-0.087	-0.087	0.000	0.000	0.000	0.000
96	C	132	ALA	0	-0.040	-0.012	34.592	-0.003	-0.003	0.000	0.000	0.000	0.000
97	C	133	PHE	0	-0.044	-0.011	36.736	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	134	GLU	-1	-0.942	-0.968	37.136	0.037	0.037	0.000	0.000	0.000	0.000
99	C	135	ALA	0	-0.070	-0.023	39.582	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)