FMO DATABASE

FMODB ID: 177MZ

Calculation Name: 4ZWS-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: E

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-679314.237773
FMO2-HF: Nuclear repulsion	639540.259583
FMO2-HF: Total energy	-39773.978191
FMO2-MP2: Total energy	-39888.516545

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:1:MET)

Summations of interaction energy for fragment #1(E: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.
-14.489	-5.614	10.036	-5.024	-13.886	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.004

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	3	LEU	0	0.039	0.015	3.889	0.451	2.425	-0.009	-1.002	-0.964	0.003
4	E	4	GLU	-1	-0.790	-0.898	5.822	-0.890	-0.890	0.000	0.000	0.000	0.000
5	E	5	ASP	-1	-0.853	-0.896	4.316	-1.087	-0.965	-0.001	-0.010	-0.111	0.000
6	E	6	LEU	0	-0.041	-0.024	2.569	0.062	0.647	2.190	-0.520	-2.255	0.001
7	E	7	GLN	0	0.020	0.005	5.842	-0.082	-0.082	0.000	0.000	0.000	0.000
8	E	8	GLU	-1	-0.796	-0.888	9.220	0.281	0.281	0.000	0.000	0.000	0.000
9	E	9	GLU	-1	-0.842	-0.908	6.921	3.261	3.261	0.000	0.000	0.000	0.000
10	E	10	LEU	0	0.030	0.019	9.557	-0.119	-0.119	0.000	0.000	0.000	0.000
11	E	11	LYS	1	0.807	0.892	11.399	-0.350	-0.350	0.000	0.000	0.000	0.000
12	E	12	LYS	1	0.897	0.960	11.547	-0.666	-0.666	0.000	0.000	0.000	0.000
13	E	13	ASP	-1	-0.762	-0.861	11.191	1.315	1.315	0.000	0.000	0.000	0.000
14	E	14	VAL	0	-0.025	-0.031	14.704	-0.063	-0.063	0.000	0.000	0.000	0.000
15	E	15	PHE	0	-0.016	0.013	17.079	-0.072	-0.072	0.000	0.000	0.000	0.000
16	E	16	ILE	0	0.017	0.009	19.978	0.030	0.030	0.000	0.000	0.000	0.000
17	E	17	ASP	-1	-0.754	-0.842	22.874	0.202	0.202	0.000	0.000	0.000	0.000
18	E	18	SER	0	0.016	-0.004	25.307	-0.008	-0.008	0.000	0.000	0.000	0.000
19	E	19	THR	0	-0.050	-0.051	28.590	-0.013	-0.013	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.849	0.904	26.221	-0.234	-0.234	0.000	0.000	0.000	0.000
21	E	21	LEU	0	0.045	0.027	26.158	0.020	0.020	0.000	0.000	0.000	0.000
22	E	22	GLN	0	0.014	0.004	26.088	0.017	0.017	0.000	0.000	0.000	0.000
23	E	23	TYR	0	0.008	0.011	19.815	0.004	0.004	0.000	0.000	0.000	0.000
24	E	24	GLU	-1	-0.765	-0.875	21.154	0.445	0.445	0.000	0.000	0.000	0.000
25	E	25	ALA	0	0.014	0.012	21.205	0.040	0.040	0.000	0.000	0.000	0.000
26	E	26	ALA	0	-0.003	0.000	21.535	0.023	0.023	0.000	0.000	0.000	0.000
27	E	27	ASN	0	-0.022	-0.020	17.607	0.072	0.072	0.000	0.000	0.000	0.000
28	E	28	ASN	0	0.016	0.006	17.004	0.076	0.076	0.000	0.000	0.000	0.000
29	E	29	VAL	0	0.004	0.006	16.268	0.062	0.062	0.000	0.000	0.000	0.000
30	E	30	MET	0	0.006	0.007	14.329	0.047	0.047	0.000	0.000	0.000	0.000
31	E	31	LEU	0	0.008	0.005	12.579	0.135	0.135	0.000	0.000	0.000	0.000
32	E	32	TYR	0	-0.003	0.002	11.335	0.183	0.183	0.000	0.000	0.000	0.000
33	E	33	SER	0	-0.025	-0.007	11.026	0.096	0.096	0.000	0.000	0.000	0.000
34	E	34	LYS	1	0.782	0.871	7.866	-1.600	-1.600	0.000	0.000	0.000	0.000
35	E	35	TRP	0	0.008	-0.028	5.874	0.660	0.786	-0.001	-0.005	-0.119	0.000
36	E	36	LEU	0	0.002	0.018	6.702	0.109	0.109	0.000	0.000	0.000	0.000
37	E	37	ASN	0	0.008	-0.008	6.657	-0.178	-0.178	0.000	0.000	0.000	0.000
38	E	38	LYS	1	0.822	0.920	2.439	-7.873	-6.456	1.486	-0.680	-2.223	0.004
39	E	39	HIS	0	0.075	0.039	3.183	-1.351	-0.668	0.065	-0.199	-0.549	-0.005
40	E	40	SER	0	-0.020	-0.012	5.806	-0.268	-0.268	0.000	0.000	0.000	0.000
41	E	41	SER	0	-0.031	-0.033	2.955	-0.411	-0.065	0.093	-0.085	-0.354	0.000
42	E	42	ILE	0	0.007	0.003	2.568	-1.478	-0.985	2.169	-0.459	-2.202	-0.001
43	E	43	LYS	1	0.899	0.948	4.621	-0.708	-0.675	-0.001	-0.009	-0.023	0.000
44	E	44	LYS	1	0.946	0.981	7.516	-0.318	-0.318	0.000	0.000	0.000	0.000
45	E	45	GLU	-1	-0.767	-0.849	5.815	-0.485	-0.485	0.000	0.000	0.000	0.000
46	E	46	MET	0	-0.019	-0.007	7.689	-0.058	-0.058	0.000	0.000	0.000	0.000
47	E	47	LEU	0	0.016	0.015	9.808	-0.021	-0.021	0.000	0.000	0.000	0.000
48	E	48	ARG	1	0.779	0.845	9.581	0.395	0.395	0.000	0.000	0.000	0.000
49	E	49	ILE	0	-0.020	-0.012	8.030	-0.007	-0.007	0.000	0.000	0.000	0.000
50	E	50	GLU	-1	-0.869	-0.936	12.482	-0.170	-0.170	0.000	0.000	0.000	0.000
51	E	51	ALA	0	-0.060	-0.024	15.286	0.022	0.022	0.000	0.000	0.000	0.000
52	E	52	GLN	0	0.009	0.012	13.841	-0.016	-0.016	0.000	0.000	0.000	0.000
53	E	53	LYS	1	0.810	0.905	15.946	0.333	0.333	0.000	0.000	0.000	0.000
54	E	54	LYS	1	0.840	0.925	18.174	0.178	0.178	0.000	0.000	0.000	0.000
55	E	94	LEU	0	0.039	0.013	18.083	-0.006	-0.006	0.000	0.000	0.000	0.000
56	E	95	LYS	1	0.963	0.969	14.895	0.515	0.515	0.000	0.000	0.000	0.000
57	E	96	VAL	0	0.055	0.029	12.760	-0.131	-0.131	0.000	0.000	0.000	0.000
58	E	97	ASP	-1	-0.760	-0.871	12.510	-0.509	-0.509	0.000	0.000	0.000	0.000
59	E	98	THR	0	-0.017	-0.004	12.468	0.017	0.017	0.000	0.000	0.000	0.000
60	E	99	SER	0	-0.033	-0.010	7.669	-0.040	-0.040	0.000	0.000	0.000	0.000
61	E	100	LEU	0	0.014	0.000	8.466	-0.252	-0.252	0.000	0.000	0.000	0.000
62	E	101	GLN	0	0.020	-0.006	10.191	0.113	0.113	0.000	0.000	0.000	0.000
63	E	102	TYR	0	-0.001	0.013	4.684	-0.084	0.060	-0.001	-0.029	-0.114	0.000
64	E	103	TRP	0	0.039	-0.003	2.415	-4.472	-2.693	3.024	-1.536	-3.267	-0.009
65	E	104	GLY	0	0.054	0.027	6.878	0.614	0.614	0.000	0.000	0.000	0.000
66	E	105	ILE	0	0.031	0.021	8.511	0.256	0.256	0.000	0.000	0.000	0.000
67	E	106	LEU	0	-0.028	-0.004	2.281	-0.730	0.168	1.011	-0.418	-1.490	-0.002
68	E	107	LEU	0	0.000	0.007	5.651	1.184	1.184	0.000	0.000	0.000	0.000
69	E	108	ASP	-1	-0.875	-0.927	8.034	0.339	0.339	0.000	0.000	0.000	0.000
70	E	109	PHE	0	-0.033	-0.016	7.360	-0.049	-0.049	0.000	0.000	0.000	0.000
71	E	110	CYS	0	-0.036	-0.029	5.200	0.384	0.659	0.011	-0.072	-0.215	0.000
72	E	111	SER	0	-0.056	-0.036	7.915	-0.200	-0.200	0.000	0.000	0.000	0.000
73	E	112	GLY	0	0.037	0.018	11.102	-0.086	-0.086	0.000	0.000	0.000	0.000
74	E	113	ALA	0	-0.019	-0.010	9.477	-0.093	-0.093	0.000	0.000	0.000	0.000
75	E	114	LEU	0	-0.012	0.000	9.827	-0.103	-0.103	0.000	0.000	0.000	0.000
76	E	115	ASP	-1	-0.811	-0.907	12.430	0.356	0.356	0.000	0.000	0.000	0.000
77	E	116	ALA	0	-0.020	0.003	14.350	-0.071	-0.071	0.000	0.000	0.000	0.000
78	E	117	ILE	0	0.014	0.001	12.856	-0.067	-0.067	0.000	0.000	0.000	0.000
79	E	118	LYS	1	0.854	0.929	15.819	-0.453	-0.453	0.000	0.000	0.000	0.000
80	E	119	SER	0	-0.022	-0.009	17.998	-0.057	-0.057	0.000	0.000	0.000	0.000
81	E	120	ARG	1	0.786	0.880	17.707	-0.530	-0.530	0.000	0.000	0.000	0.000
82	E	121	GLY	0	0.039	0.019	19.875	-0.031	-0.031	0.000	0.000	0.000	0.000
83	E	122	PHE	0	-0.033	-0.023	21.547	-0.030	-0.030	0.000	0.000	0.000	0.000
84	E	123	ALA	0	0.014	0.011	23.605	-0.027	-0.027	0.000	0.000	0.000	0.000
85	E	124	ILE	0	-0.005	-0.007	21.775	-0.024	-0.024	0.000	0.000	0.000	0.000
86	E	125	LYS	1	0.813	0.906	25.603	-0.212	-0.212	0.000	0.000	0.000	0.000
87	E	126	HIS	0	0.018	0.001	27.713	-0.022	-0.022	0.000	0.000	0.000	0.000
88	E	127	ILE	0	0.031	0.014	26.650	-0.016	-0.016	0.000	0.000	0.000	0.000
89	E	128	GLN	0	-0.024	-0.015	30.161	-0.006	-0.006	0.000	0.000	0.000	0.000
90	E	129	ASP	-1	-0.814	-0.907	31.996	0.161	0.161	0.000	0.000	0.000	0.000
91	E	130	MET	0	-0.025	-0.015	31.993	-0.009	-0.009	0.000	0.000	0.000	0.000
92	E	131	ARG	1	0.845	0.924	30.595	-0.190	-0.190	0.000	0.000	0.000	0.000
93	E	132	ALA	0	-0.035	-0.012	36.203	-0.006	-0.006	0.000	0.000	0.000	0.000
94	E	133	PHE	0	-0.053	-0.018	37.995	-0.007	-0.007	0.000	0.000	0.000	0.000
95	E	134	GLU	-1	-0.940	-0.971	38.773	0.097	0.097	0.000	0.000	0.000	0.000
96	E	135	ALA	0	-0.075	-0.019	41.119	-0.005	-0.005	0.000	0.000	0.000	0.000

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