FMO DATABASE

FMODB ID: YZZJ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1034461.958442
FMO2-HF: Nuclear repulsion	983876.752083
FMO2-HF: Total energy	-50585.206359
FMO2-MP2: Total energy	-50729.87703

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.
2.33	4.01	-0.02	-0.848	-0.812	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 : -0.035 / q_NPA : -0.032

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	-0.015	-0.006	3.870	2.226	3.906	-0.020	-0.848	-0.812
4	A	192	GLU	-1	-0.922	-0.956	7.327	0.078	0.078	0.000	0.000	0.000
5	A	193	TYR	0	-0.048	-0.032	10.860	0.127	0.127	0.000	0.000	0.000
6	A	194	THR	0	0.010	0.012	14.247	-0.081	-0.081	0.000	0.000	0.000
7	A	195	PRO	0	-0.035	-0.014	17.879	0.006	0.006	0.000	0.000	0.000
8	A	196	GLU	-1	-0.884	-0.954	18.830	0.113	0.113	0.000	0.000	0.000
9	A	197	MET	0	-0.064	-0.032	21.428	-0.029	-0.029	0.000	0.000	0.000
10	A	198	PHE	0	-0.018	-0.004	22.755	-0.012	-0.012	0.000	0.000	0.000
11	A	199	THR	0	0.003	0.002	24.695	-0.010	-0.010	0.000	0.000	0.000
12	A	200	GLN	0	0.013	0.016	27.653	-0.023	-0.023	0.000	0.000	0.000
13	A	201	VAL	0	0.018	0.007	29.661	-0.004	-0.004	0.000	0.000	0.000
14	A	202	PRO	0	0.009	-0.001	32.719	0.010	0.010	0.000	0.000	0.000
15	A	203	MET	0	-0.033	-0.009	32.832	-0.006	-0.006	0.000	0.000	0.000
16	A	204	LEU	0	0.038	0.020	36.820	0.001	0.001	0.000	0.000	0.000
17	A	205	TYR	0	0.030	0.008	38.225	0.006	0.006	0.000	0.000	0.000
18	A	206	ILE	0	0.040	0.025	42.663	-0.004	-0.004	0.000	0.000	0.000
19	A	207	ASN	0	0.024	0.015	46.457	0.009	0.009	0.000	0.000	0.000
20	A	208	ILE	0	0.011	0.011	49.210	-0.003	-0.003	0.000	0.000	0.000
21	A	209	GLU	-1	-0.806	-0.899	51.601	0.028	0.028	0.000	0.000	0.000
22	A	210	ILE	0	0.016	0.007	51.760	-0.002	-0.002	0.000	0.000	0.000
23	A	211	ASN	0	-0.058	-0.051	55.415	0.001	0.001	0.000	0.000	0.000
24	A	212	ASN	0	-0.003	-0.002	58.171	0.000	0.000	0.000	0.000	0.000
25	A	213	TYR	0	0.005	0.018	53.598	0.002	0.002	0.000	0.000	0.000
26	A	214	PRO	0	0.038	0.021	51.297	-0.001	-0.001	0.000	0.000	0.000
27	A	215	VAL	0	-0.066	-0.054	47.188	0.005	0.005	0.000	0.000	0.000
28	A	216	LYS	1	0.868	0.941	44.431	-0.037	-0.037	0.000	0.000	0.000
29	A	217	ALA	0	-0.024	-0.008	44.476	0.005	0.005	0.000	0.000	0.000
30	A	218	PHE	0	0.042	0.021	37.005	-0.003	-0.003	0.000	0.000	0.000
31	A	219	VAL	0	-0.014	-0.009	41.732	0.000	0.000	0.000	0.000	0.000
32	A	220	ASP	-1	-0.797	-0.900	38.773	0.010	0.010	0.000	0.000	0.000
33	A	221	THR	0	0.013	-0.015	39.725	0.000	0.000	0.000	0.000	0.000
34	A	222	GLY	0	-0.030	-0.011	38.079	-0.006	-0.006	0.000	0.000	0.000
35	A	223	ALA	0	-0.016	0.001	39.131	0.002	0.002	0.000	0.000	0.000
36	A	224	GLN	0	-0.012	-0.021	41.125	0.000	0.000	0.000	0.000	0.000
37	A	225	THR	0	-0.096	-0.050	44.062	-0.001	-0.001	0.000	0.000	0.000
38	A	226	THR	0	0.033	0.011	44.811	0.003	0.003	0.000	0.000	0.000
39	A	227	ILE	0	-0.033	-0.016	42.430	0.002	0.002	0.000	0.000	0.000
40	A	228	MET	0	-0.018	-0.004	46.255	-0.001	-0.001	0.000	0.000	0.000
41	A	229	SER	0	0.034	0.007	44.989	0.001	0.001	0.000	0.000	0.000
42	A	230	THR	0	-0.018	-0.072	46.521	-0.005	-0.005	0.000	0.000	0.000
43	A	231	ARG	1	0.777	0.874	42.865	-0.078	-0.078	0.000	0.000	0.000
44	A	232	LEU	0	0.037	0.029	48.465	-0.002	-0.002	0.000	0.000	0.000
45	A	233	ALA	0	0.053	0.030	50.182	-0.003	-0.003	0.000	0.000	0.000
46	A	234	LYS	1	0.827	0.908	52.027	-0.057	-0.057	0.000	0.000	0.000
47	A	235	LYS	1	0.905	0.971	49.906	-0.052	-0.052	0.000	0.000	0.000
48	A	236	THR	0	0.012	-0.014	53.451	-0.002	-0.002	0.000	0.000	0.000
49	A	237	GLY	0	-0.008	0.014	55.900	-0.003	-0.003	0.000	0.000	0.000
50	A	238	LEU	0	0.041	0.001	54.693	-0.001	-0.001	0.000	0.000	0.000
51	A	239	SER	0	-0.045	-0.020	54.859	0.000	0.000	0.000	0.000	0.000
52	A	240	ARG	1	0.913	0.951	56.210	-0.040	-0.040	0.000	0.000	0.000
53	A	241	MET	0	-0.006	0.012	58.342	-0.001	-0.001	0.000	0.000	0.000
54	A	242	ILE	0	-0.034	0.002	52.984	-0.001	-0.001	0.000	0.000	0.000
55	A	243	ASP	-1	-0.777	-0.873	56.425	0.030	0.030	0.000	0.000	0.000
56	A	244	LYS	1	0.959	0.965	54.620	-0.048	-0.048	0.000	0.000	0.000
57	A	245	ARG	1	0.856	0.950	55.161	-0.023	-0.023	0.000	0.000	0.000
58	A	246	PHE	0	0.033	0.023	50.661	-0.003	-0.003	0.000	0.000	0.000
59	A	258	ILE	0	-0.012	-0.014	45.297	0.001	0.001	0.000	0.000	0.000
60	A	259	ILE	0	-0.019	-0.001	46.821	-0.001	-0.001	0.000	0.000	0.000
61	A	260	GLY	0	0.012	-0.011	50.007	-0.002	-0.002	0.000	0.000	0.000
62	A	261	ARG	1	0.891	0.939	49.689	-0.024	-0.024	0.000	0.000	0.000
63	A	262	ILE	0	0.016	0.024	52.710	0.000	0.000	0.000	0.000	0.000
64	A	263	HIS	0	-0.019	-0.036	54.779	-0.003	-0.003	0.000	0.000	0.000
65	A	264	GLN	0	0.003	0.003	57.286	-0.003	-0.003	0.000	0.000	0.000
66	A	265	ALA	0	-0.028	0.000	55.808	0.002	0.002	0.000	0.000	0.000
67	A	266	GLN	0	0.000	0.001	56.676	-0.003	-0.003	0.000	0.000	0.000
68	A	267	VAL	0	0.001	0.007	52.400	0.003	0.003	0.000	0.000	0.000
69	A	268	LYS	1	0.829	0.904	55.562	-0.023	-0.023	0.000	0.000	0.000
70	A	269	ILE	0	0.031	-0.001	51.940	0.002	0.002	0.000	0.000	0.000
71	A	270	GLU	-1	-0.815	-0.884	53.940	0.005	0.005	0.000	0.000	0.000
72	A	271	THR	0	-0.060	-0.024	57.096	0.002	0.002	0.000	0.000	0.000
73	A	272	GLN	0	-0.020	0.000	59.460	0.000	0.000	0.000	0.000	0.000
74	A	273	TYR	0	-0.012	-0.017	59.046	0.003	0.003	0.000	0.000	0.000
75	A	274	ILE	0	0.072	0.042	54.940	-0.001	-0.001	0.000	0.000	0.000
76	A	275	PRO	0	-0.037	0.000	56.884	0.003	0.003	0.000	0.000	0.000
77	A	276	CYS	0	-0.026	-0.016	53.038	-0.003	-0.003	0.000	0.000	0.000
78	A	277	SER	0	-0.024	-0.060	53.354	0.000	0.000	0.000	0.000	0.000
79	A	278	PHE	0	0.008	0.004	49.278	-0.001	-0.001	0.000	0.000	0.000
80	A	279	THR	0	-0.023	-0.009	46.480	-0.001	-0.001	0.000	0.000	0.000
81	A	280	VAL	0	-0.027	-0.004	47.571	0.001	0.001	0.000	0.000	0.000
82	A	281	LEU	0	0.036	0.015	42.026	0.001	0.001	0.000	0.000	0.000
83	A	282	ASP	-1	-0.844	-0.896	43.536	0.082	0.082	0.000	0.000	0.000
84	A	283	THR	0	-0.059	-0.030	39.178	0.001	0.001	0.000	0.000	0.000
85	A	284	ASP	-1	-0.811	-0.900	37.145	0.086	0.086	0.000	0.000	0.000
86	A	285	ILE	0	0.050	0.035	37.459	-0.004	-0.004	0.000	0.000	0.000
87	A	286	ASP	-1	-0.823	-0.886	41.293	0.063	0.063	0.000	0.000	0.000
88	A	287	VAL	0	-0.019	-0.026	44.725	-0.002	-0.002	0.000	0.000	0.000
89	A	288	LEU	0	0.001	0.025	39.988	0.001	0.001	0.000	0.000	0.000
90	A	289	ILE	0	0.013	0.000	43.964	0.000	0.000	0.000	0.000	0.000
91	A	290	GLY	0	0.076	0.034	44.285	-0.002	-0.002	0.000	0.000	0.000
92	A	291	LEU	0	-0.004	-0.017	42.931	-0.002	-0.002	0.000	0.000	0.000
93	A	292	ASP	-1	-0.837	-0.885	46.432	0.011	0.011	0.000	0.000	0.000
94	A	293	MET	0	-0.065	-0.010	49.434	-0.002	-0.002	0.000	0.000	0.000
95	A	294	LEU	0	0.050	0.027	45.254	-0.002	-0.002	0.000	0.000	0.000
96	A	295	LYS	1	0.926	0.966	47.368	0.017	0.017	0.000	0.000	0.000
97	A	296	ARG	1	0.850	0.923	51.562	-0.010	-0.010	0.000	0.000	0.000
98	A	297	HIS	0	-0.019	-0.021	53.399	-0.002	-0.002	0.000	0.000	0.000
99	A	298	LEU	0	-0.029	-0.016	53.840	-0.001	-0.001	0.000	0.000	0.000
100	A	299	ALA	0	0.006	0.008	49.830	-0.001	-0.001	0.000	0.000	0.000
101	A	300	CYM	-1	-0.887	-0.875	49.155	-0.031	-0.031	0.000	0.000	0.000
102	A	301	VAL	0	0.007	-0.005	43.143	0.004	0.004	0.000	0.000	0.000
103	A	302	ASP	-1	-0.721	-0.825	45.006	-0.043	-0.043	0.000	0.000	0.000
104	A	303	LEU	0	-0.017	-0.025	39.498	0.002	0.002	0.000	0.000	0.000
105	A	304	LYS	1	0.728	0.848	42.982	0.037	0.037	0.000	0.000	0.000
106	A	305	GLU	-1	-0.804	-0.899	45.555	-0.035	-0.035	0.000	0.000	0.000
107	A	306	ASN	0	-0.069	-0.022	43.106	0.002	0.002	0.000	0.000	0.000
108	A	307	VAL	0	-0.001	-0.003	45.640	0.005	0.005	0.000	0.000	0.000
109	A	308	LEU	0	-0.036	-0.003	46.892	-0.002	-0.002	0.000	0.000	0.000
110	A	309	ARG	1	0.762	0.809	48.764	0.028	0.028	0.000	0.000	0.000
111	A	310	ILE	0	-0.027	-0.036	50.934	0.000	0.000	0.000	0.000	0.000
112	A	311	ALA	0	0.004	-0.006	53.621	0.002	0.002	0.000	0.000	0.000
113	A	312	GLU	-1	-0.950	-0.961	57.289	-0.010	-0.010	0.000	0.000	0.000
114	A	313	VAL	0	-0.069	-0.034	55.169	0.001	0.001	0.000	0.000	0.000
115	A	314	GLU	-1	-0.849	-0.933	52.483	-0.020	-0.020	0.000	0.000	0.000
116	A	315	THR	0	-0.060	-0.047	49.714	0.002	0.002	0.000	0.000	0.000
117	A	316	SER	0	0.001	0.000	47.770	-0.003	-0.003	0.000	0.000	0.000
118	A	317	PHE	0	-0.041	-0.024	42.913	0.005	0.005	0.000	0.000	0.000
119	A	318	LEU	0	-0.101	-0.046	42.933	-0.001	-0.001	0.000	0.000	0.000
120	A	319	SER	0	-0.026	-0.030	41.265	-0.002	-0.002	0.000	0.000	0.000
121	A	320	GLU	-1	-0.891	-0.970	33.236	0.029	0.029	0.000	0.000	0.000
122	A	321	ALA	0	-0.034	-0.016	38.086	0.007	0.007	0.000	0.000	0.000
123	A	322	GLU	-1	-0.816	-0.884	39.616	0.028	0.028	0.000	0.000	0.000
124	A	323	ILE	0	-0.036	-0.007	37.002	0.001	0.001	0.000	0.000	0.000
125	A	324	PRO	0	-0.045	-0.010	36.914	0.010	0.010	0.000	0.000	0.000

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