FMO DATABASE

FMODB ID: 39VKL

Calculation Name: 2CZU-A-Xray372

Preferred Name: Prostaglandin-H2 D-isomerase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2CZU

Chain ID: A

ChEMBL ID: CHEMBL4334

UniProt ID: O09114

Base Structure: X-ray

Registration Date: 2023-09-19

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1502113.703544
FMO2-HF: Nuclear repulsion	1441232.566884
FMO2-HF: Total energy	-60881.13666
FMO2-MP2: Total energy	-61058.726591

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:35:GLN)

Summations of interaction energy for fragment #1(A:35:GLN)

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.
-6.559	-1.896	0.715	-1.693	-3.684	0.002

Interaction energy analysis for fragmet #1(A:35:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.011

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	A	37	ASP	-1	-0.838	-0.931	3.698	-2.226	-0.412	0.005	-0.740	-1.079	0.002
4	A	38	LYS	1	0.860	0.937	2.560	-5.187	-3.648	0.554	-0.714	-1.378	0.000
5	A	39	PHE	0	-0.008	-0.016	2.713	-0.476	0.545	0.158	-0.225	-0.954	0.000
6	A	40	LEU	0	-0.003	0.047	6.972	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	41	GLY	0	0.037	0.015	9.662	0.172	0.172	0.000	0.000	0.000	0.000
8	A	42	ARG	1	0.921	0.961	12.983	-0.309	-0.309	0.000	0.000	0.000	0.000
9	A	43	TRP	0	-0.031	0.003	8.648	0.079	0.079	0.000	0.000	0.000	0.000
10	A	44	TYR	0	-0.006	-0.013	15.343	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	45	SER	0	0.010	0.019	17.712	0.017	0.017	0.000	0.000	0.000	0.000
12	A	46	ALA	0	0.057	0.009	19.042	0.007	0.007	0.000	0.000	0.000	0.000
13	A	47	GLY	0	-0.002	0.007	19.885	0.008	0.008	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.037	-0.022	20.103	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	49	ALA	0	0.071	0.038	21.880	0.020	0.020	0.000	0.000	0.000	0.000
16	A	50	SER	0	-0.029	-0.036	22.519	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	51	ASN	0	0.097	0.058	24.868	0.011	0.011	0.000	0.000	0.000	0.000
18	A	52	SER	0	-0.018	-0.007	26.777	0.015	0.015	0.000	0.000	0.000	0.000
19	A	53	SER	0	0.047	0.016	28.529	0.007	0.007	0.000	0.000	0.000	0.000
20	A	54	TRP	0	0.011	0.002	25.060	0.011	0.011	0.000	0.000	0.000	0.000
21	A	55	PHE	0	0.044	0.013	26.164	0.008	0.008	0.000	0.000	0.000	0.000
22	A	56	ARG	1	0.981	0.987	28.873	0.147	0.147	0.000	0.000	0.000	0.000
23	A	57	GLU	-1	-0.954	-0.956	32.057	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	58	LYS	1	0.852	0.913	30.661	0.106	0.106	0.000	0.000	0.000	0.000
25	A	59	LYS	1	0.934	0.981	29.406	0.073	0.073	0.000	0.000	0.000	0.000
26	A	60	ALA	0	-0.020	-0.004	30.418	0.008	0.008	0.000	0.000	0.000	0.000
27	A	61	VAL	0	-0.024	-0.004	31.563	0.008	0.008	0.000	0.000	0.000	0.000
28	A	62	LEU	0	-0.079	-0.022	26.271	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	63	TYR	0	0.025	0.013	27.732	0.006	0.006	0.000	0.000	0.000	0.000
30	A	64	MET	0	-0.064	-0.009	21.842	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	65	ALA	0	0.001	-0.004	21.808	0.000	0.000	0.000	0.000	0.000	0.000
32	A	66	LYS	1	0.954	0.990	20.076	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	67	THR	0	-0.013	-0.018	16.055	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	68	VAL	0	-0.029	-0.015	16.112	0.040	0.040	0.000	0.000	0.000	0.000
35	A	69	VAL	0	0.007	-0.003	10.732	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.009	0.008	12.426	0.051	0.051	0.000	0.000	0.000	0.000
37	A	71	PRO	0	0.059	0.022	10.134	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	72	SER	0	-0.034	0.020	11.963	0.028	0.028	0.000	0.000	0.000	0.000
39	A	73	THR	0	0.025	-0.015	13.727	0.002	0.002	0.000	0.000	0.000	0.000
40	A	74	GLU	-1	-0.944	-0.968	15.185	-0.286	-0.286	0.000	0.000	0.000	0.000
41	A	75	GLY	0	0.038	0.030	11.066	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	76	GLY	0	-0.010	-0.028	9.718	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	77	LEU	0	-0.072	-0.029	8.161	0.052	0.052	0.000	0.000	0.000	0.000
44	A	78	ASN	0	0.037	0.018	12.333	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.007	-0.015	12.854	0.016	0.016	0.000	0.000	0.000	0.000
46	A	80	THR	0	0.005	0.011	16.528	0.001	0.001	0.000	0.000	0.000	0.000
47	A	81	SER	0	-0.024	-0.025	19.461	0.012	0.012	0.000	0.000	0.000	0.000
48	A	82	THR	0	-0.013	0.008	21.414	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	83	PHE	0	-0.003	-0.026	24.381	0.005	0.005	0.000	0.000	0.000	0.000
50	A	84	LEU	0	0.032	0.037	26.613	0.000	0.000	0.000	0.000	0.000	0.000
51	A	85	ARG	1	0.915	0.977	30.122	0.069	0.069	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.967	0.960	31.721	0.051	0.051	0.000	0.000	0.000	0.000
53	A	87	ASN	0	0.030	0.017	35.122	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	88	GLN	0	0.012	0.003	33.971	0.008	0.008	0.000	0.000	0.000	0.000
55	A	89	CYS	0	-0.133	-0.063	28.267	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	90	GLU	-1	-0.866	-0.953	28.973	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	91	THR	0	0.024	-0.005	24.384	0.008	0.008	0.000	0.000	0.000	0.000
58	A	92	LYS	1	0.880	0.964	23.036	0.152	0.152	0.000	0.000	0.000	0.000
59	A	93	ILE	0	0.026	0.014	20.130	0.004	0.004	0.000	0.000	0.000	0.000
60	A	94	MET	0	-0.078	-0.036	18.267	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	95	VAL	0	0.044	0.026	16.734	0.001	0.001	0.000	0.000	0.000	0.000
62	A	96	LEU	0	-0.038	-0.007	12.034	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	97	GLN	0	0.042	0.008	13.473	0.017	0.017	0.000	0.000	0.000	0.000
64	A	98	PRO	0	0.033	0.026	11.472	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	99	ALA	0	-0.028	-0.023	12.002	0.093	0.093	0.000	0.000	0.000	0.000
66	A	100	GLY	0	0.006	0.006	13.166	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	101	ALA	0	0.009	0.007	8.824	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	102	PRO	0	0.012	-0.002	4.464	0.001	0.099	-0.001	-0.007	-0.090	0.000
69	A	103	GLY	0	0.023	0.020	5.710	-1.071	-1.071	0.000	0.000	0.000	0.000
70	A	104	HIS	0	-0.015	-0.005	6.439	0.733	0.733	0.000	0.000	0.000	0.000
71	A	105	TYR	0	-0.049	-0.067	7.068	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	106	THR	0	-0.015	0.002	12.758	0.047	0.047	0.000	0.000	0.000	0.000
73	A	107	TYR	0	0.029	0.008	16.509	0.038	0.038	0.000	0.000	0.000	0.000
74	A	108	SER	0	0.034	0.023	18.535	0.012	0.012	0.000	0.000	0.000	0.000
75	A	109	SER	0	0.025	0.012	22.231	0.022	0.022	0.000	0.000	0.000	0.000
76	A	110	PRO	0	-0.023	-0.023	24.017	0.015	0.015	0.000	0.000	0.000	0.000
77	A	111	HIS	0	0.000	-0.028	27.254	0.011	0.011	0.000	0.000	0.000	0.000
78	A	112	SER	0	-0.027	-0.047	26.722	0.003	0.003	0.000	0.000	0.000	0.000
79	A	113	GLY	0	-0.002	0.017	27.588	0.005	0.005	0.000	0.000	0.000	0.000
80	A	114	SER	0	0.013	0.040	25.200	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	115	ILE	0	0.027	0.022	20.758	0.001	0.001	0.000	0.000	0.000	0.000
82	A	116	HIS	0	-0.052	-0.028	19.302	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	117	SER	0	-0.004	-0.008	16.223	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	118	VAL	0	-0.017	-0.017	12.243	0.028	0.028	0.000	0.000	0.000	0.000
85	A	119	SER	0	0.006	0.015	10.375	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	120	VAL	0	0.005	-0.010	6.681	0.355	0.355	0.000	0.000	0.000	0.000
87	A	121	VAL	0	-0.051	-0.009	8.181	-0.377	-0.377	0.000	0.000	0.000	0.000
88	A	122	GLU	-1	-0.767	-0.864	7.913	-0.105	-0.105	0.000	0.000	0.000	0.000
89	A	123	ALA	0	-0.040	-0.028	6.813	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	124	ASN	0	0.045	0.054	6.974	1.003	1.003	0.000	0.000	0.000	0.000
91	A	125	TYR	0	0.021	0.000	4.634	-0.357	-0.166	-0.001	-0.007	-0.183	0.000
92	A	126	ASP	-1	-0.831	-0.906	7.325	1.228	1.228	0.000	0.000	0.000	0.000
93	A	127	GLU	-1	-1.036	-1.028	10.633	0.610	0.610	0.000	0.000	0.000	0.000
94	A	128	TYR	0	-0.068	-0.084	11.121	-0.141	-0.141	0.000	0.000	0.000	0.000
95	A	129	ALA	0	0.043	0.016	9.907	0.190	0.190	0.000	0.000	0.000	0.000
96	A	130	LEU	0	-0.011	0.006	10.826	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	131	LEU	0	0.002	-0.005	10.302	-0.221	-0.221	0.000	0.000	0.000	0.000
98	A	132	PHE	0	0.032	0.009	13.163	0.138	0.138	0.000	0.000	0.000	0.000
99	A	133	SER	0	-0.004	0.001	14.741	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	134	ARG	1	0.958	0.996	15.577	0.737	0.737	0.000	0.000	0.000	0.000
101	A	135	GLY	0	0.057	0.010	19.949	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	136	THR	0	-0.058	-0.039	22.878	0.002	0.002	0.000	0.000	0.000	0.000
103	A	137	LYS	1	0.901	0.972	26.238	0.172	0.172	0.000	0.000	0.000	0.000
104	A	138	GLY	0	0.072	0.038	29.339	0.009	0.009	0.000	0.000	0.000	0.000
105	A	139	PRO	0	-0.010	-0.012	30.164	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	140	GLY	0	0.062	0.053	30.324	0.016	0.016	0.000	0.000	0.000	0.000
107	A	141	GLN	0	-0.099	-0.052	30.655	0.006	0.006	0.000	0.000	0.000	0.000
108	A	142	ASP	-1	-0.827	-0.933	25.758	-0.256	-0.256	0.000	0.000	0.000	0.000
109	A	143	PHE	0	-0.105	-0.041	22.201	0.020	0.020	0.000	0.000	0.000	0.000
110	A	144	ARG	1	0.954	0.967	21.540	0.241	0.241	0.000	0.000	0.000	0.000
111	A	145	MET	0	-0.025	-0.008	19.496	0.053	0.053	0.000	0.000	0.000	0.000
112	A	146	ALA	0	0.022	0.031	17.758	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	147	THR	0	-0.021	-0.027	16.143	0.056	0.056	0.000	0.000	0.000	0.000
114	A	148	LEU	0	0.003	0.017	15.077	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	149	TYR	0	-0.004	-0.009	13.381	0.004	0.004	0.000	0.000	0.000	0.000
116	A	150	SER	0	0.011	-0.020	14.514	0.086	0.086	0.000	0.000	0.000	0.000
117	A	151	ARG	1	0.822	0.908	8.742	-0.701	-0.701	0.000	0.000	0.000	0.000
118	A	152	THR	0	-0.038	-0.019	14.962	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	153	GLN	0	0.008	-0.007	18.629	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	154	THR	0	0.008	0.010	21.628	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	155	LEU	0	-0.010	-0.008	18.699	0.031	0.031	0.000	0.000	0.000	0.000
122	A	156	LYS	1	0.993	1.002	18.729	-0.477	-0.477	0.000	0.000	0.000	0.000
123	A	157	ASP	-1	-0.843	-0.915	21.464	0.132	0.132	0.000	0.000	0.000	0.000
124	A	158	GLU	-1	-0.809	-0.919	19.917	0.249	0.249	0.000	0.000	0.000	0.000
125	A	159	LEU	0	-0.042	-0.029	15.105	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	160	LYS	1	0.919	0.961	18.842	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	161	GLU	-1	-0.884	-0.945	21.650	0.038	0.038	0.000	0.000	0.000	0.000
128	A	162	LYS	1	0.873	0.952	13.579	-0.209	-0.209	0.000	0.000	0.000	0.000
129	A	163	PHE	0	-0.010	0.006	17.577	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	164	THR	0	0.013	0.014	19.025	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	165	THR	0	0.000	-0.014	19.764	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	166	PHE	0	-0.008	-0.015	15.905	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	167	SER	0	-0.015	-0.043	18.752	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	168	LYS	1	0.891	0.964	21.323	0.058	0.058	0.000	0.000	0.000	0.000
135	A	169	ALA	0	-0.060	-0.007	20.009	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	170	GLN	0	-0.044	-0.022	18.661	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	171	GLY	0	-0.046	-0.026	22.198	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	172	LEU	0	-0.106	-0.042	22.514	0.006	0.006	0.000	0.000	0.000	0.000
139	A	173	THR	0	0.053	0.005	26.140	0.012	0.012	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.840	-0.955	27.996	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	175	GLU	-1	-0.945	-0.942	29.190	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	176	ASP	-1	-0.899	-0.959	27.292	-0.127	-0.127	0.000	0.000	0.000	0.000
143	A	177	ILE	0	-0.067	-0.041	23.921	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	178	VAL	0	-0.038	-0.015	25.274	0.014	0.014	0.000	0.000	0.000	0.000
145	A	179	PHE	0	-0.018	-0.011	21.694	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	180	LEU	0	-0.066	-0.030	22.278	0.003	0.003	0.000	0.000	0.000	0.000
147	A	181	PRO	0	0.033	0.033	25.658	0.019	0.019	0.000	0.000	0.000	0.000
148	A	182	GLN	0	0.042	-0.001	26.054	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	183	PRO	0	-0.069	-0.031	26.545	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	184	ASP	-1	-0.892	-0.929	29.466	0.057	0.057	0.000	0.000	0.000	0.000
151	A	185	LYS	1	0.944	0.967	31.087	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	187	ILE	0	-0.008	-0.019	23.534	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	188	GLN	0	-0.102	-0.047	24.843	0.009	0.009	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.761	-0.852	26.243	0.084	0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:GLN)