FMO DATABASE

FMODB ID: 5224Z

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	OptHSide
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	-1035656.774543
FMO2-HF: Nuclear repulsion	985071.92452
FMO2-HF: Total energy	-50584.850023
FMO2-MP2: Total energy	-50729.591656

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.
1.774	3.617	-0.026	-0.942	-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 : -0.044 / q_NPA : -0.036

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	-0.016	-0.005	3.850	1.502	3.345	-0.026	-0.942	-0.876
4	A	192	GLU	-1	-0.922	-0.956	7.245	0.222	0.222	0.000	0.000	0.000
5	A	193	TYR	0	-0.046	-0.031	10.751	0.115	0.115	0.000	0.000	0.000
6	A	194	THR	0	0.010	0.012	14.007	-0.078	-0.078	0.000	0.000	0.000
7	A	195	PRO	0	-0.024	-0.016	17.656	0.001	0.001	0.000	0.000	0.000
8	A	196	GLU	-1	-0.925	-0.967	18.853	0.126	0.126	0.000	0.000	0.000
9	A	197	MET	0	-0.066	-0.034	21.385	-0.026	-0.026	0.000	0.000	0.000
10	A	198	PHE	0	0.016	-0.002	22.692	-0.014	-0.014	0.000	0.000	0.000
11	A	199	THR	0	-0.017	-0.005	24.607	-0.002	-0.002	0.000	0.000	0.000
12	A	200	GLN	0	0.006	0.016	27.159	-0.023	-0.023	0.000	0.000	0.000
13	A	201	VAL	0	0.025	0.018	29.275	-0.001	-0.001	0.000	0.000	0.000
14	A	202	PRO	0	0.013	0.008	32.435	0.010	0.010	0.000	0.000	0.000
15	A	203	MET	0	-0.028	-0.012	32.841	-0.007	-0.007	0.000	0.000	0.000
16	A	204	LEU	0	0.030	0.026	36.753	0.000	0.000	0.000	0.000	0.000
17	A	205	TYR	0	0.038	0.005	38.246	0.006	0.006	0.000	0.000	0.000
18	A	206	ILE	0	0.050	0.039	42.861	-0.004	-0.004	0.000	0.000	0.000
19	A	207	ASN	0	0.028	0.020	46.618	0.009	0.009	0.000	0.000	0.000
20	A	208	ILE	0	0.010	0.008	49.290	-0.003	-0.003	0.000	0.000	0.000
21	A	209	GLU	-1	-0.806	-0.897	51.600	0.029	0.029	0.000	0.000	0.000
22	A	210	ILE	0	0.000	0.004	51.541	-0.002	-0.002	0.000	0.000	0.000
23	A	211	ASN	0	-0.041	-0.046	55.097	0.001	0.001	0.000	0.000	0.000
24	A	212	ASN	0	-0.019	-0.014	58.165	0.001	0.001	0.000	0.000	0.000
25	A	213	TYR	0	-0.004	0.011	53.266	0.002	0.002	0.000	0.000	0.000
26	A	214	PRO	0	0.023	0.019	51.314	-0.001	-0.001	0.000	0.000	0.000
27	A	215	VAL	0	-0.068	-0.052	47.442	0.005	0.005	0.000	0.000	0.000
28	A	216	LYS	1	0.899	0.963	44.263	-0.040	-0.040	0.000	0.000	0.000
29	A	217	ALA	0	-0.045	-0.020	44.604	0.004	0.004	0.000	0.000	0.000
30	A	218	PHE	0	0.031	0.023	36.601	-0.003	-0.003	0.000	0.000	0.000
31	A	219	VAL	0	-0.014	-0.012	41.772	0.000	0.000	0.000	0.000	0.000
32	A	220	ASP	-1	-0.797	-0.907	38.395	0.011	0.011	0.000	0.000	0.000
33	A	221	THR	0	0.000	-0.021	39.616	0.000	0.000	0.000	0.000	0.000
34	A	222	GLY	0	-0.041	-0.016	37.692	-0.004	-0.004	0.000	0.000	0.000
35	A	223	ALA	0	0.003	0.023	38.708	0.003	0.003	0.000	0.000	0.000
36	A	224	GLN	0	-0.011	-0.023	40.958	0.000	0.000	0.000	0.000	0.000
37	A	225	THR	0	-0.074	-0.042	43.842	-0.001	-0.001	0.000	0.000	0.000
38	A	226	THR	0	0.022	0.007	44.533	0.003	0.003	0.000	0.000	0.000
39	A	227	ILE	0	-0.040	-0.026	42.395	0.002	0.002	0.000	0.000	0.000
40	A	228	MET	0	-0.027	0.003	46.064	0.000	0.000	0.000	0.000	0.000
41	A	229	SER	0	0.032	-0.001	44.832	0.001	0.001	0.000	0.000	0.000
42	A	230	THR	0	-0.020	-0.074	46.290	-0.005	-0.005	0.000	0.000	0.000
43	A	231	ARG	1	0.784	0.885	42.822	-0.079	-0.079	0.000	0.000	0.000
44	A	232	LEU	0	0.034	0.028	48.286	-0.001	-0.001	0.000	0.000	0.000
45	A	233	ALA	0	0.056	0.035	49.997	-0.003	-0.003	0.000	0.000	0.000
46	A	234	LYS	1	0.824	0.908	51.891	-0.059	-0.059	0.000	0.000	0.000
47	A	235	LYS	1	0.927	0.982	49.866	-0.055	-0.055	0.000	0.000	0.000
48	A	236	THR	0	-0.014	-0.026	53.166	-0.002	-0.002	0.000	0.000	0.000
49	A	237	GLY	0	-0.015	0.009	55.688	-0.003	-0.003	0.000	0.000	0.000
50	A	238	LEU	0	0.058	0.007	54.651	-0.002	-0.002	0.000	0.000	0.000
51	A	239	SER	0	-0.019	-0.013	54.797	0.000	0.000	0.000	0.000	0.000
52	A	240	ARG	1	0.918	0.948	56.138	-0.041	-0.041	0.000	0.000	0.000
53	A	241	MET	0	0.011	0.024	58.034	-0.001	-0.001	0.000	0.000	0.000
54	A	242	ILE	0	-0.057	-0.001	52.623	-0.001	-0.001	0.000	0.000	0.000
55	A	243	ASP	-1	-0.830	-0.908	56.124	0.031	0.031	0.000	0.000	0.000
56	A	244	LYS	1	0.964	0.964	54.679	-0.049	-0.049	0.000	0.000	0.000
57	A	245	ARG	1	0.910	0.982	55.088	-0.023	-0.023	0.000	0.000	0.000
58	A	246	PHE	0	0.028	0.023	50.889	-0.002	-0.002	0.000	0.000	0.000
59	A	258	ILE	0	-0.017	-0.021	45.113	0.001	0.001	0.000	0.000	0.000
60	A	259	ILE	0	-0.032	-0.004	46.766	-0.001	-0.001	0.000	0.000	0.000
61	A	260	GLY	0	0.021	-0.004	49.784	-0.001	-0.001	0.000	0.000	0.000
62	A	261	ARG	1	0.897	0.949	49.998	-0.025	-0.025	0.000	0.000	0.000
63	A	262	ILE	0	0.021	0.024	52.755	0.000	0.000	0.000	0.000	0.000
64	A	263	HIS	0	-0.036	-0.048	54.735	-0.003	-0.003	0.000	0.000	0.000
65	A	264	GLN	0	0.011	0.017	57.265	-0.002	-0.002	0.000	0.000	0.000
66	A	265	ALA	0	-0.022	-0.002	55.618	0.002	0.002	0.000	0.000	0.000
67	A	266	GLN	0	0.009	0.003	56.750	-0.003	-0.003	0.000	0.000	0.000
68	A	267	VAL	0	0.002	0.002	52.284	0.003	0.003	0.000	0.000	0.000
69	A	268	LYS	1	0.844	0.912	55.555	-0.024	-0.024	0.000	0.000	0.000
70	A	269	ILE	0	0.028	0.008	51.657	0.002	0.002	0.000	0.000	0.000
71	A	270	GLU	-1	-0.784	-0.868	53.691	0.006	0.006	0.000	0.000	0.000
72	A	271	THR	0	-0.077	-0.045	56.888	0.002	0.002	0.000	0.000	0.000
73	A	272	GLN	0	-0.001	0.011	59.206	0.001	0.001	0.000	0.000	0.000
74	A	273	TYR	0	-0.026	-0.016	58.638	0.002	0.002	0.000	0.000	0.000
75	A	274	ILE	0	0.060	0.033	55.028	-0.002	-0.002	0.000	0.000	0.000
76	A	275	PRO	0	-0.030	-0.002	56.673	0.003	0.003	0.000	0.000	0.000
77	A	276	CYS	0	-0.034	-0.022	52.729	-0.003	-0.003	0.000	0.000	0.000
78	A	277	SER	0	-0.033	-0.070	53.260	0.000	0.000	0.000	0.000	0.000
79	A	278	PHE	0	0.002	0.009	49.122	-0.001	-0.001	0.000	0.000	0.000
80	A	279	THR	0	-0.002	0.009	46.763	-0.001	-0.001	0.000	0.000	0.000
81	A	280	VAL	0	-0.026	-0.012	47.709	0.001	0.001	0.000	0.000	0.000
82	A	281	LEU	0	0.034	0.008	42.059	0.001	0.001	0.000	0.000	0.000
83	A	282	ASP	-1	-0.837	-0.889	43.283	0.084	0.084	0.000	0.000	0.000
84	A	283	THR	0	-0.054	-0.023	39.206	0.002	0.002	0.000	0.000	0.000
85	A	284	ASP	-1	-0.830	-0.922	37.285	0.089	0.089	0.000	0.000	0.000
86	A	285	ILE	0	0.054	0.033	37.185	-0.004	-0.004	0.000	0.000	0.000
87	A	286	ASP	-1	-0.842	-0.894	41.208	0.064	0.064	0.000	0.000	0.000
88	A	287	VAL	0	0.014	-0.010	44.571	-0.002	-0.002	0.000	0.000	0.000
89	A	288	LEU	0	-0.017	0.017	39.717	0.001	0.001	0.000	0.000	0.000
90	A	289	ILE	0	0.010	-0.013	43.715	0.000	0.000	0.000	0.000	0.000
91	A	290	GLY	0	0.075	0.041	43.870	-0.002	-0.002	0.000	0.000	0.000
92	A	291	LEU	0	-0.009	-0.026	42.819	-0.003	-0.003	0.000	0.000	0.000
93	A	292	ASP	-1	-0.836	-0.881	46.099	0.012	0.012	0.000	0.000	0.000
94	A	293	MET	0	-0.036	-0.005	48.963	-0.002	-0.002	0.000	0.000	0.000
95	A	294	LEU	0	0.053	0.030	45.022	-0.002	-0.002	0.000	0.000	0.000
96	A	295	LYS	1	0.935	0.971	47.108	0.015	0.015	0.000	0.000	0.000
97	A	296	ARG	1	0.864	0.943	51.199	-0.010	-0.010	0.000	0.000	0.000
98	A	297	HIS	0	-0.037	-0.039	53.134	-0.002	-0.002	0.000	0.000	0.000
99	A	298	LEU	0	-0.032	-0.010	53.499	-0.001	-0.001	0.000	0.000	0.000
100	A	299	ALA	0	0.007	-0.002	49.654	-0.001	-0.001	0.000	0.000	0.000
101	A	300	CYM	-1	-0.855	-0.865	48.972	-0.029	-0.029	0.000	0.000	0.000
102	A	301	VAL	0	-0.004	-0.002	42.702	0.004	0.004	0.000	0.000	0.000
103	A	302	ASP	-1	-0.744	-0.840	45.287	-0.040	-0.040	0.000	0.000	0.000
104	A	303	LEU	0	-0.003	-0.030	39.520	0.002	0.002	0.000	0.000	0.000
105	A	304	LYS	1	0.742	0.866	43.132	0.035	0.035	0.000	0.000	0.000
106	A	305	GLU	-1	-0.833	-0.915	45.328	-0.031	-0.031	0.000	0.000	0.000
107	A	306	ASN	0	-0.045	-0.013	42.908	0.002	0.002	0.000	0.000	0.000
108	A	307	VAL	0	0.004	0.002	45.471	0.005	0.005	0.000	0.000	0.000
109	A	308	LEU	0	-0.025	-0.006	46.501	-0.002	-0.002	0.000	0.000	0.000
110	A	309	ARG	1	0.735	0.803	48.811	0.025	0.025	0.000	0.000	0.000
111	A	310	ILE	0	-0.026	-0.028	50.690	0.000	0.000	0.000	0.000	0.000
112	A	311	ALA	0	-0.002	-0.007	53.364	0.001	0.001	0.000	0.000	0.000
113	A	312	GLU	-1	-0.951	-0.969	56.897	-0.009	-0.009	0.000	0.000	0.000
114	A	313	VAL	0	-0.083	-0.037	54.801	0.000	0.000	0.000	0.000	0.000
115	A	314	GLU	-1	-0.844	-0.936	52.486	-0.017	-0.017	0.000	0.000	0.000
116	A	315	THR	0	-0.066	-0.048	49.573	0.003	0.003	0.000	0.000	0.000
117	A	316	SER	0	0.011	0.007	47.860	-0.003	-0.003	0.000	0.000	0.000
118	A	317	PHE	0	-0.047	-0.027	43.038	0.005	0.005	0.000	0.000	0.000
119	A	318	LEU	0	-0.104	-0.046	42.918	0.000	0.000	0.000	0.000	0.000
120	A	319	SER	0	-0.014	-0.021	41.291	-0.001	-0.001	0.000	0.000	0.000
121	A	320	GLU	-1	-0.894	-0.971	33.262	0.031	0.031	0.000	0.000	0.000
122	A	321	ALA	0	-0.028	-0.016	37.940	0.007	0.007	0.000	0.000	0.000
123	A	322	GLU	-1	-0.862	-0.923	39.449	0.030	0.030	0.000	0.000	0.000
124	A	323	ILE	0	-0.043	-0.009	37.210	0.002	0.002	0.000	0.000	0.000
125	A	324	PRO	0	-0.037	-0.005	36.848	0.009	0.009	0.000	0.000	0.000

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