FMO DATABASE

FMODB ID: 4995N

Calculation Name: 4Z2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z2Z

Chain ID: A

ChEMBL ID:

UniProt ID: P40087

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	125
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1034055.44084
FMO2-HF: Nuclear repulsion	983471.011651
FMO2-HF: Total energy	-50584.429189
FMO2-MP2: Total energy	-50729.138174

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:189:ASN)

Summations of interaction energy for fragment #1(A:189:ASN)

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.
1.656	3.52	-0.026	-0.962	-0.876	0

Interaction energy analysis for fragmet #1(A:189:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.034

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].
3	A	191	ILE	0	-0.018	-0.005	3.850	1.422	3.286	-0.026	-0.962	-0.876
4	A	192	GLU	-1	-0.926	-0.958	7.231	0.124	0.124	0.000	0.000	0.000
5	A	193	TYR	0	-0.040	-0.027	10.751	0.122	0.122	0.000	0.000	0.000
6	A	194	THR	0	0.004	0.003	13.993	-0.085	-0.085	0.000	0.000	0.000
7	A	195	PRO	0	-0.020	-0.010	17.637	0.008	0.008	0.000	0.000	0.000
8	A	196	GLU	-1	-0.926	-0.969	18.853	0.160	0.160	0.000	0.000	0.000
9	A	197	MET	0	-0.066	-0.029	21.363	-0.026	-0.026	0.000	0.000	0.000
10	A	198	PHE	0	0.013	-0.004	22.683	-0.015	-0.015	0.000	0.000	0.000
11	A	199	THR	0	-0.025	-0.012	24.596	-0.002	-0.002	0.000	0.000	0.000
12	A	200	GLN	0	0.013	0.019	26.751	-0.028	-0.028	0.000	0.000	0.000
13	A	201	VAL	0	0.017	0.016	29.275	-0.001	-0.001	0.000	0.000	0.000
14	A	202	PRO	0	0.020	0.012	32.435	0.009	0.009	0.000	0.000	0.000
15	A	203	MET	0	-0.019	-0.012	33.109	-0.007	-0.007	0.000	0.000	0.000
16	A	204	LEU	0	0.030	0.027	36.801	0.001	0.001	0.000	0.000	0.000
17	A	205	TYR	0	0.037	0.005	38.170	0.006	0.006	0.000	0.000	0.000
18	A	206	ILE	0	0.047	0.037	42.908	-0.004	-0.004	0.000	0.000	0.000
19	A	207	ASN	0	0.013	0.003	46.665	0.008	0.008	0.000	0.000	0.000
20	A	208	ILE	0	0.001	0.003	49.326	-0.003	-0.003	0.000	0.000	0.000
21	A	209	GLU	-1	-0.897	-0.954	51.647	0.032	0.032	0.000	0.000	0.000
22	A	210	ILE	0	-0.003	0.000	51.585	-0.002	-0.002	0.000	0.000	0.000
23	A	211	ASN	0	-0.053	-0.050	55.144	0.001	0.001	0.000	0.000	0.000
24	A	212	ASN	0	-0.017	-0.023	58.255	0.002	0.002	0.000	0.000	0.000
25	A	213	TYR	0	-0.001	0.019	53.321	0.003	0.003	0.000	0.000	0.000
26	A	214	PRO	0	0.053	0.035	51.282	-0.001	-0.001	0.000	0.000	0.000
27	A	215	VAL	0	-0.088	-0.059	47.503	0.005	0.005	0.000	0.000	0.000
28	A	216	LYS	1	0.942	0.985	44.009	-0.046	-0.046	0.000	0.000	0.000
29	A	217	ALA	0	-0.039	-0.017	44.651	0.004	0.004	0.000	0.000	0.000
30	A	218	PHE	0	0.025	0.019	36.621	-0.003	-0.003	0.000	0.000	0.000
31	A	219	VAL	0	-0.011	-0.011	41.822	-0.001	-0.001	0.000	0.000	0.000
32	A	220	ASP	-1	-0.805	-0.913	38.484	0.010	0.010	0.000	0.000	0.000
33	A	221	THR	0	-0.025	-0.034	40.312	0.001	0.001	0.000	0.000	0.000
34	A	222	GLY	0	0.005	0.009	37.736	-0.005	-0.005	0.000	0.000	0.000
35	A	223	ALA	0	0.001	0.021	38.752	0.002	0.002	0.000	0.000	0.000
36	A	224	GLN	0	-0.006	-0.021	41.001	0.000	0.000	0.000	0.000	0.000
37	A	225	THR	0	-0.081	-0.043	43.891	-0.001	-0.001	0.000	0.000	0.000
38	A	226	THR	0	0.028	0.020	44.577	0.003	0.003	0.000	0.000	0.000
39	A	227	ILE	0	-0.048	-0.025	42.325	0.001	0.001	0.000	0.000	0.000
40	A	228	MET	0	-0.016	0.005	46.109	0.000	0.000	0.000	0.000	0.000
41	A	229	SER	0	0.034	0.017	44.772	0.000	0.000	0.000	0.000	0.000
42	A	230	THR	0	0.012	-0.031	46.335	-0.005	-0.005	0.000	0.000	0.000
43	A	231	ARG	1	0.936	0.976	43.742	-0.078	-0.078	0.000	0.000	0.000
44	A	232	LEU	0	0.043	0.030	48.337	-0.001	-0.001	0.000	0.000	0.000
45	A	233	ALA	0	0.060	0.036	50.043	-0.003	-0.003	0.000	0.000	0.000
46	A	234	LYS	1	0.819	0.909	51.936	-0.057	-0.057	0.000	0.000	0.000
47	A	235	LYS	1	0.925	0.979	49.986	-0.055	-0.055	0.000	0.000	0.000
48	A	236	THR	0	-0.019	-0.020	53.174	-0.002	-0.002	0.000	0.000	0.000
49	A	237	GLY	0	-0.012	0.008	55.734	-0.003	-0.003	0.000	0.000	0.000
50	A	238	LEU	0	0.058	0.013	54.640	-0.002	-0.002	0.000	0.000	0.000
51	A	239	SER	0	-0.037	-0.020	55.025	0.000	0.000	0.000	0.000	0.000
52	A	240	ARG	1	0.929	0.949	56.182	-0.041	-0.041	0.000	0.000	0.000
53	A	241	MET	0	0.014	0.020	58.132	-0.001	-0.001	0.000	0.000	0.000
54	A	242	ILE	0	-0.060	-0.002	52.619	-0.001	-0.001	0.000	0.000	0.000
55	A	243	ASP	-1	-0.836	-0.900	56.167	0.027	0.027	0.000	0.000	0.000
56	A	244	LYS	1	0.968	0.964	54.607	-0.046	-0.046	0.000	0.000	0.000
57	A	245	ARG	1	0.912	0.985	55.127	-0.019	-0.019	0.000	0.000	0.000
58	A	246	PHE	0	0.027	0.022	50.827	-0.002	-0.002	0.000	0.000	0.000
59	A	258	ILE	0	0.000	-0.017	45.201	0.002	0.002	0.000	0.000	0.000
60	A	259	ILE	0	-0.045	-0.012	46.930	-0.001	-0.001	0.000	0.000	0.000
61	A	260	GLY	0	0.020	-0.007	49.825	-0.001	-0.001	0.000	0.000	0.000
62	A	261	ARG	1	0.905	0.948	50.160	-0.021	-0.021	0.000	0.000	0.000
63	A	262	ILE	0	0.029	0.027	52.834	0.001	0.001	0.000	0.000	0.000
64	A	263	HIS	0	-0.043	-0.058	54.779	-0.003	-0.003	0.000	0.000	0.000
65	A	264	GLN	0	0.018	0.035	57.309	-0.002	-0.002	0.000	0.000	0.000
66	A	265	ALA	0	-0.020	0.000	55.673	0.002	0.002	0.000	0.000	0.000
67	A	266	GLN	0	-0.003	-0.001	56.796	-0.003	-0.003	0.000	0.000	0.000
68	A	267	VAL	0	0.001	0.004	52.306	0.003	0.003	0.000	0.000	0.000
69	A	268	LYS	1	0.936	0.975	55.601	-0.022	-0.022	0.000	0.000	0.000
70	A	269	ILE	0	0.035	0.015	51.783	0.002	0.002	0.000	0.000	0.000
71	A	270	GLU	-1	-0.782	-0.878	53.890	0.008	0.008	0.000	0.000	0.000
72	A	271	THR	0	-0.083	-0.051	56.936	0.002	0.002	0.000	0.000	0.000
73	A	272	GLN	0	0.001	0.009	59.258	0.000	0.000	0.000	0.000	0.000
74	A	273	TYR	0	-0.021	-0.016	58.685	0.002	0.002	0.000	0.000	0.000
75	A	274	ILE	0	0.055	0.028	55.011	-0.002	-0.002	0.000	0.000	0.000
76	A	275	PRO	0	-0.037	-0.004	56.719	0.002	0.002	0.000	0.000	0.000
77	A	276	CYS	0	-0.010	-0.009	52.778	-0.003	-0.003	0.000	0.000	0.000
78	A	277	SER	0	-0.037	-0.078	53.363	0.001	0.001	0.000	0.000	0.000
79	A	278	PHE	0	-0.018	-0.002	49.243	-0.001	-0.001	0.000	0.000	0.000
80	A	279	THR	0	0.003	0.012	46.835	-0.001	-0.001	0.000	0.000	0.000
81	A	280	VAL	0	-0.023	-0.009	47.753	0.001	0.001	0.000	0.000	0.000
82	A	281	LEU	0	0.040	0.011	41.967	0.000	0.000	0.000	0.000	0.000
83	A	282	ASP	-1	-0.919	-0.955	43.217	0.083	0.083	0.000	0.000	0.000
84	A	283	THR	0	-0.057	-0.023	39.312	0.001	0.001	0.000	0.000	0.000
85	A	284	ASP	-1	-0.876	-0.945	37.428	0.088	0.088	0.000	0.000	0.000
86	A	285	ILE	0	0.026	0.016	37.393	-0.003	-0.003	0.000	0.000	0.000
87	A	286	ASP	-1	-0.904	-0.953	41.254	0.063	0.063	0.000	0.000	0.000
88	A	287	VAL	0	0.016	-0.011	44.604	-0.003	-0.003	0.000	0.000	0.000
89	A	288	LEU	0	-0.013	0.021	39.802	0.001	0.001	0.000	0.000	0.000
90	A	289	ILE	0	0.004	-0.016	43.761	-0.001	-0.001	0.000	0.000	0.000
91	A	290	GLY	0	0.072	0.040	43.915	-0.002	-0.002	0.000	0.000	0.000
92	A	291	LEU	0	-0.003	-0.027	43.031	-0.003	-0.003	0.000	0.000	0.000
93	A	292	ASP	-1	-0.848	-0.895	46.143	0.009	0.009	0.000	0.000	0.000
94	A	293	MET	0	-0.037	-0.010	49.017	-0.002	-0.002	0.000	0.000	0.000
95	A	294	LEU	0	0.058	0.032	45.018	-0.001	-0.001	0.000	0.000	0.000
96	A	295	LYS	1	0.937	0.972	47.276	0.018	0.018	0.000	0.000	0.000
97	A	296	ARG	1	0.885	0.950	51.242	-0.008	-0.008	0.000	0.000	0.000
98	A	297	HIS	0	-0.063	-0.056	53.293	-0.002	-0.002	0.000	0.000	0.000
99	A	298	LEU	0	-0.034	-0.010	53.541	-0.001	-0.001	0.000	0.000	0.000
100	A	299	ALA	0	0.012	0.001	49.668	-0.001	-0.001	0.000	0.000	0.000
101	A	300	CYM	-1	-0.906	-0.937	49.001	-0.030	-0.030	0.000	0.000	0.000
102	A	301	VAL	0	-0.022	-0.008	42.773	0.004	0.004	0.000	0.000	0.000
103	A	302	ASP	-1	-0.759	-0.867	45.331	-0.036	-0.036	0.000	0.000	0.000
104	A	303	LEU	0	0.011	-0.027	39.656	0.002	0.002	0.000	0.000	0.000
105	A	304	LYS	1	0.718	0.863	43.132	0.034	0.034	0.000	0.000	0.000
106	A	305	GLU	-1	-0.832	-0.920	45.328	-0.027	-0.027	0.000	0.000	0.000
107	A	306	ASN	0	-0.020	-0.002	42.902	0.002	0.002	0.000	0.000	0.000
108	A	307	VAL	0	0.005	0.002	45.471	0.006	0.006	0.000	0.000	0.000
109	A	308	LEU	0	-0.027	-0.006	46.856	-0.003	-0.003	0.000	0.000	0.000
110	A	309	ARG	1	0.814	0.913	48.857	0.023	0.023	0.000	0.000	0.000
111	A	310	ILE	0	-0.017	-0.022	50.657	-0.001	-0.001	0.000	0.000	0.000
112	A	311	ALA	0	-0.006	-0.006	53.410	0.002	0.002	0.000	0.000	0.000
113	A	312	GLU	-1	-0.949	-0.971	56.943	-0.010	-0.010	0.000	0.000	0.000
114	A	313	VAL	0	-0.084	-0.034	54.783	0.000	0.000	0.000	0.000	0.000
115	A	314	GLU	-1	-0.866	-0.955	52.713	-0.014	-0.014	0.000	0.000	0.000
116	A	315	THR	0	-0.067	-0.036	49.603	0.003	0.003	0.000	0.000	0.000
117	A	316	SER	0	0.028	0.014	47.826	-0.002	-0.002	0.000	0.000	0.000
118	A	317	PHE	0	-0.043	-0.025	43.072	0.004	0.004	0.000	0.000	0.000
119	A	318	LEU	0	-0.080	-0.043	42.881	0.000	0.000	0.000	0.000	0.000
120	A	319	SER	0	0.007	0.013	41.299	-0.001	-0.001	0.000	0.000	0.000
121	A	320	GLU	-1	-0.892	-0.969	33.208	0.041	0.041	0.000	0.000	0.000
122	A	321	ALA	0	-0.025	-0.015	37.940	0.007	0.007	0.000	0.000	0.000
123	A	322	GLU	-1	-0.947	-0.975	39.449	0.035	0.035	0.000	0.000	0.000
124	A	323	ILE	0	-0.034	-0.004	37.197	0.001	0.001	0.000	0.000	0.000
125	A	324	PRO	0	-0.042	-0.007	36.821	0.009	0.009	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:189:ASN)