FMO DATABASE

FMODB ID: Z665N

Calculation Name: 4ZWS-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: G

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	OptH
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	-663788.110864
FMO2-HF: Nuclear repulsion	624357.9169
FMO2-HF: Total energy	-39430.193964
FMO2-MP2: Total energy	-39543.715519

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-12.074	-3.78	7.066	-4.298	-11.063	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	G	3	LEU	0	0.041	0.015	3.786	-0.413	2.029	-0.019	-1.193	-1.230	0.005
4	G	4	GLU	-1	-0.855	-0.937	5.507	-0.878	-0.878	0.000	0.000	0.000	0.000
5	G	5	ASP	-1	-0.883	-0.939	4.711	-1.373	-1.261	-0.001	-0.006	-0.105	0.000
6	G	6	LEU	0	-0.046	-0.021	2.924	-0.540	0.582	0.803	-0.329	-1.596	0.001
7	G	7	GLN	0	0.022	-0.001	6.034	0.008	0.008	0.000	0.000	0.000	0.000
8	G	8	GLU	-1	-0.807	-0.888	9.291	0.028	0.028	0.000	0.000	0.000	0.000
9	G	9	GLU	-1	-0.929	-0.982	7.293	1.576	1.576	0.000	0.000	0.000	0.000
10	G	10	LEU	0	0.037	0.015	9.867	-0.046	-0.046	0.000	0.000	0.000	0.000
11	G	11	LYS	1	0.819	0.904	11.683	-0.086	-0.086	0.000	0.000	0.000	0.000
12	G	12	LYS	1	0.902	0.955	11.339	-0.259	-0.259	0.000	0.000	0.000	0.000
13	G	13	ASP	-1	-0.799	-0.903	11.687	0.698	0.698	0.000	0.000	0.000	0.000
14	G	14	VAL	0	-0.037	-0.030	15.156	-0.028	-0.028	0.000	0.000	0.000	0.000
15	G	15	PHE	0	0.010	0.023	17.595	-0.039	-0.039	0.000	0.000	0.000	0.000
16	G	16	ILE	0	-0.004	0.014	20.250	0.019	0.019	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.793	-0.856	23.180	0.111	0.111	0.000	0.000	0.000	0.000
18	G	18	SER	0	-0.001	-0.024	25.289	0.000	0.000	0.000	0.000	0.000	0.000
19	G	19	THR	0	-0.078	-0.076	28.302	-0.004	-0.004	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.903	0.963	22.939	-0.171	-0.171	0.000	0.000	0.000	0.000
21	G	21	LEU	0	0.048	0.018	26.247	0.013	0.013	0.000	0.000	0.000	0.000
22	G	22	GLN	0	0.017	0.001	26.527	0.015	0.015	0.000	0.000	0.000	0.000
23	G	23	TYR	0	0.010	0.013	19.779	0.010	0.010	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.800	-0.896	21.170	0.259	0.259	0.000	0.000	0.000	0.000
25	G	25	ALA	0	-0.020	-0.012	21.572	0.025	0.025	0.000	0.000	0.000	0.000
26	G	26	ALA	0	-0.014	0.000	22.410	0.015	0.015	0.000	0.000	0.000	0.000
27	G	27	ASN	0	0.013	-0.004	16.950	0.018	0.018	0.000	0.000	0.000	0.000
28	G	28	ASN	0	0.016	0.013	17.374	0.055	0.055	0.000	0.000	0.000	0.000
29	G	29	VAL	0	0.021	0.004	16.385	0.050	0.050	0.000	0.000	0.000	0.000
30	G	30	MET	0	0.013	0.008	14.556	0.040	0.040	0.000	0.000	0.000	0.000
31	G	31	LEU	0	-0.010	-0.007	12.896	0.069	0.069	0.000	0.000	0.000	0.000
32	G	32	TYR	0	0.009	0.011	11.504	0.128	0.128	0.000	0.000	0.000	0.000
33	G	33	SER	0	-0.007	0.003	11.115	0.094	0.094	0.000	0.000	0.000	0.000
34	G	34	LYS	1	0.824	0.925	7.855	-0.807	-0.807	0.000	0.000	0.000	0.000
35	G	35	TRP	0	0.004	-0.024	6.576	0.368	0.368	0.000	0.000	0.000	0.000
36	G	36	LEU	0	0.005	0.014	6.813	0.154	0.154	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.001	-0.012	6.870	-0.033	-0.033	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.856	0.950	2.695	-3.729	-2.671	0.368	-0.278	-1.149	0.001
39	G	39	HIS	0	0.052	0.013	3.223	-1.246	-0.281	0.054	-0.448	-0.571	-0.005
40	G	40	SER	0	-0.028	-0.014	5.787	-0.045	-0.045	0.000	0.000	0.000	0.000
41	G	41	SER	0	-0.025	-0.023	3.505	-0.215	-0.025	0.008	-0.037	-0.161	0.000
42	G	42	ILE	0	0.015	0.013	2.789	-0.998	-0.438	1.900	-0.495	-1.965	-0.001
43	G	43	LYS	1	0.955	0.984	5.234	-0.964	-0.952	-0.001	-0.002	-0.009	0.000
44	G	44	LYS	1	0.958	0.993	8.223	-0.534	-0.534	0.000	0.000	0.000	0.000
45	G	45	GLU	-1	-0.772	-0.851	6.376	0.071	0.071	0.000	0.000	0.000	0.000
46	G	46	MET	0	-0.020	-0.017	8.279	-0.175	-0.175	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.013	0.004	10.431	-0.111	-0.111	0.000	0.000	0.000	0.000
48	G	48	ARG	1	0.815	0.874	10.019	-0.125	-0.125	0.000	0.000	0.000	0.000
49	G	49	ILE	0	-0.003	-0.002	9.046	-0.062	-0.062	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.790	-0.865	13.536	-0.043	-0.043	0.000	0.000	0.000	0.000
51	G	51	ALA	0	-0.007	-0.014	15.971	-0.018	-0.018	0.000	0.000	0.000	0.000
52	G	52	GLN	0	0.010	0.004	16.080	-0.001	-0.001	0.000	0.000	0.000	0.000
53	G	53	LYS	1	0.823	0.892	15.395	0.049	0.049	0.000	0.000	0.000	0.000
54	G	54	LYS	1	0.811	0.893	18.870	-0.039	-0.039	0.000	0.000	0.000	0.000
55	G	55	VAL	0	-0.010	0.019	21.354	0.008	0.008	0.000	0.000	0.000	0.000
56	G	56	ALA	0	-0.028	-0.003	21.821	0.001	0.001	0.000	0.000	0.000	0.000
57	G	98	THR	0	0.032	0.027	4.655	-0.839	-0.787	-0.001	-0.005	-0.046	0.000
58	G	99	SER	0	-0.017	-0.026	7.061	0.461	0.461	0.000	0.000	0.000	0.000
59	G	100	LEU	0	0.062	0.018	9.025	-0.069	-0.069	0.000	0.000	0.000	0.000
60	G	101	GLN	0	0.017	0.000	10.602	0.118	0.118	0.000	0.000	0.000	0.000
61	G	102	TYR	0	0.032	0.022	4.303	-0.110	0.084	-0.001	-0.034	-0.158	0.000
62	G	103	TRP	0	0.075	0.015	2.918	-2.861	-1.169	0.628	-0.552	-1.767	-0.001
63	G	104	GLY	0	0.038	0.026	6.854	0.649	0.649	0.000	0.000	0.000	0.000
64	G	105	ILE	0	0.026	0.029	8.212	0.155	0.155	0.000	0.000	0.000	0.000
65	G	106	LEU	0	-0.034	-0.017	2.080	-0.163	-0.466	3.326	-0.876	-2.148	-0.004
66	G	107	LEU	0	-0.049	-0.033	5.920	0.720	0.720	0.000	0.000	0.000	0.000
67	G	108	ASP	-1	-0.880	-0.941	7.699	0.488	0.488	0.000	0.000	0.000	0.000
68	G	109	PHE	0	-0.025	-0.006	7.333	-0.119	-0.119	0.000	0.000	0.000	0.000
69	G	110	CYS	0	-0.029	-0.026	5.296	-0.101	0.097	0.002	-0.043	-0.158	0.000
70	G	111	SER	0	-0.012	-0.001	8.099	-0.194	-0.194	0.000	0.000	0.000	0.000
71	G	112	GLY	0	0.078	0.052	11.333	-0.097	-0.097	0.000	0.000	0.000	0.000
72	G	113	ALA	0	-0.026	-0.010	9.578	-0.100	-0.100	0.000	0.000	0.000	0.000
73	G	114	LEU	0	-0.030	-0.023	9.820	-0.118	-0.118	0.000	0.000	0.000	0.000
74	G	115	ASP	-1	-0.905	-0.946	12.473	0.366	0.366	0.000	0.000	0.000	0.000
75	G	116	ALA	0	-0.026	-0.021	14.665	-0.073	-0.073	0.000	0.000	0.000	0.000
76	G	117	ILE	0	-0.020	-0.011	12.821	-0.060	-0.060	0.000	0.000	0.000	0.000
77	G	118	LYS	1	0.958	0.980	15.872	-0.357	-0.357	0.000	0.000	0.000	0.000
78	G	119	SER	0	-0.021	-0.012	18.176	-0.046	-0.046	0.000	0.000	0.000	0.000
79	G	120	ARG	1	0.839	0.901	18.027	-0.341	-0.341	0.000	0.000	0.000	0.000
80	G	121	GLY	0	0.021	0.016	20.317	-0.023	-0.023	0.000	0.000	0.000	0.000
81	G	122	PHE	0	-0.033	-0.019	22.013	-0.024	-0.024	0.000	0.000	0.000	0.000
82	G	123	ALA	0	0.028	0.023	23.425	-0.019	-0.019	0.000	0.000	0.000	0.000
83	G	124	ILE	0	-0.011	-0.017	21.661	-0.019	-0.019	0.000	0.000	0.000	0.000
84	G	125	LYS	1	0.858	0.945	25.676	-0.148	-0.148	0.000	0.000	0.000	0.000
85	G	126	HIS	0	0.025	-0.010	28.121	-0.008	-0.008	0.000	0.000	0.000	0.000
86	G	127	ILE	0	0.024	0.032	26.942	-0.012	-0.012	0.000	0.000	0.000	0.000
87	G	128	GLN	0	-0.026	-0.019	30.400	-0.008	-0.008	0.000	0.000	0.000	0.000
88	G	129	ASP	-1	-0.864	-0.944	32.257	0.116	0.116	0.000	0.000	0.000	0.000
89	G	130	MET	0	-0.002	0.011	33.617	-0.009	-0.009	0.000	0.000	0.000	0.000
90	G	131	ARG	1	0.911	0.961	31.457	-0.116	-0.116	0.000	0.000	0.000	0.000
91	G	132	ALA	0	-0.030	-0.016	36.594	-0.006	-0.006	0.000	0.000	0.000	0.000
92	G	133	PHE	0	-0.018	-0.013	38.070	-0.006	-0.006	0.000	0.000	0.000	0.000
93	G	134	GLU	-1	-0.922	-0.969	38.330	0.070	0.070	0.000	0.000	0.000	0.000
94	G	135	ALA	0	-0.082	-0.029	40.945	-0.004	-0.004	0.000	0.000	0.000	0.000
95	G	136	GLY	0	0.007	0.014	42.734	-0.004	-0.004	0.000	0.000	0.000	0.000
96	G	137	LYS	1	0.869	0.937	40.583	-0.063	-0.063	0.000	0.000	0.000	0.000

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