FMO DATABASE

FMODB ID: N6K3Q

Calculation Name: 4ORY-G-Xray547

Preferred Name: Prostaglandin-H2 D-isomerase

Target Type: SINGLE PROTEIN

Ligand Name: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol

Ligand 3-letter code: PEU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ORY

Chain ID: G

ChEMBL ID: CHEMBL3430865

UniProt ID: P41222

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1661028.672248
FMO2-HF: Nuclear repulsion	1595937.314955
FMO2-HF: Total energy	-65091.357293
FMO2-MP2: Total energy	-65278.99353

3D Structure Molmil

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:23:ALA)

Summations of interaction energy for fragment #1(G:23:ALA)

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.
-134.289	-129.22	17.477	-12.51	-10.035	-0.149

Interaction energy analysis for fragmet #1(G:23:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.740 / q_NPA : 0.861

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	25	GLU	-1	-0.902	-0.930	3.866	-38.769	-37.491	-0.002	-0.500	-0.775	0.000
114	G	136	SER	0	-0.080	-0.066	3.175	-2.116	-1.549	0.091	-0.300	-0.358	-0.002
115	G	137	LYS	1	1.005	0.995	2.007	6.128	5.711	8.139	-4.080	-3.641	-0.048
116	G	138	GLY	0	0.032	0.027	3.956	9.332	9.421	-0.001	-0.036	-0.053	0.000
119	G	141	GLU	-1	-0.901	-0.958	1.968	-125.181	-121.629	9.250	-7.594	-5.208	-0.099
4	G	26	ALA	0	-0.017	-0.003	6.248	4.842	4.842	0.000	0.000	0.000	0.000
5	G	27	GLN	0	-0.017	0.004	7.217	-3.045	-3.045	0.000	0.000	0.000	0.000
6	G	28	VAL	0	-0.005	-0.002	9.538	1.765	1.765	0.000	0.000	0.000	0.000
7	G	29	SER	0	0.000	-0.008	12.817	-0.176	-0.176	0.000	0.000	0.000	0.000
8	G	30	VAL	0	0.001	0.003	14.294	-0.538	-0.538	0.000	0.000	0.000	0.000
9	G	31	GLN	0	0.020	0.012	17.029	0.483	0.483	0.000	0.000	0.000	0.000
10	G	32	PRO	0	0.001	-0.008	20.758	0.041	0.041	0.000	0.000	0.000	0.000
11	G	33	ASN	0	-0.013	-0.008	22.605	0.231	0.231	0.000	0.000	0.000	0.000
12	G	34	PHE	0	0.040	0.024	21.197	0.413	0.413	0.000	0.000	0.000	0.000
13	G	35	GLN	0	0.035	0.018	23.151	0.373	0.373	0.000	0.000	0.000	0.000
14	G	36	GLN	0	0.063	0.037	21.225	-0.468	-0.468	0.000	0.000	0.000	0.000
15	G	37	ASP	-1	-0.881	-0.950	24.471	-10.833	-10.833	0.000	0.000	0.000	0.000
16	G	38	LYS	1	0.872	0.934	27.838	10.177	10.177	0.000	0.000	0.000	0.000
17	G	39	PHE	0	0.010	0.000	21.011	0.008	0.008	0.000	0.000	0.000	0.000
18	G	40	LEU	0	0.016	0.027	25.497	-0.217	-0.217	0.000	0.000	0.000	0.000
19	G	41	GLY	0	0.037	0.027	27.503	0.274	0.274	0.000	0.000	0.000	0.000
20	G	42	ARG	1	0.832	0.901	28.593	8.779	8.779	0.000	0.000	0.000	0.000
21	G	43	TRP	0	-0.020	0.004	26.137	0.046	0.046	0.000	0.000	0.000	0.000
22	G	44	PHE	0	0.001	-0.004	28.693	0.149	0.149	0.000	0.000	0.000	0.000
23	G	45	SER	0	0.028	0.016	23.935	-0.300	-0.300	0.000	0.000	0.000	0.000
24	G	46	ALA	0	0.074	0.027	26.115	0.220	0.220	0.000	0.000	0.000	0.000
25	G	47	GLY	0	-0.001	-0.005	25.530	0.398	0.398	0.000	0.000	0.000	0.000
26	G	48	LEU	0	-0.039	-0.006	20.355	-0.510	-0.510	0.000	0.000	0.000	0.000
27	G	49	ALA	0	0.051	0.031	20.045	0.674	0.674	0.000	0.000	0.000	0.000
28	G	50	SER	0	-0.012	-0.012	15.575	-0.982	-0.982	0.000	0.000	0.000	0.000
29	G	51	ASN	0	0.045	0.015	12.004	1.661	1.661	0.000	0.000	0.000	0.000
30	G	52	SER	0	0.014	0.017	15.543	0.784	0.784	0.000	0.000	0.000	0.000
31	G	53	SER	0	0.048	0.004	17.303	0.363	0.363	0.000	0.000	0.000	0.000
32	G	54	TRP	0	0.061	0.039	19.319	0.463	0.463	0.000	0.000	0.000	0.000
33	G	55	LEU	0	-0.008	-0.011	16.853	0.569	0.569	0.000	0.000	0.000	0.000
34	G	56	ARG	1	0.865	0.972	20.198	15.375	15.375	0.000	0.000	0.000	0.000
35	G	57	GLU	-1	-0.899	-0.956	22.778	-12.622	-12.622	0.000	0.000	0.000	0.000
36	G	58	LYS	1	0.857	0.918	22.620	13.205	13.205	0.000	0.000	0.000	0.000
37	G	59	ALA	0	-0.003	0.001	22.831	0.375	0.375	0.000	0.000	0.000	0.000
38	G	60	ALA	0	0.031	0.014	24.856	0.445	0.445	0.000	0.000	0.000	0.000
39	G	61	ALA	0	-0.059	-0.019	27.602	0.505	0.505	0.000	0.000	0.000	0.000
40	G	62	LEU	0	-0.091	-0.045	25.369	0.297	0.297	0.000	0.000	0.000	0.000
41	G	63	SER	0	0.009	0.018	29.118	-0.174	-0.174	0.000	0.000	0.000	0.000
42	G	64	MET	0	0.005	-0.004	26.133	-0.010	-0.010	0.000	0.000	0.000	0.000
43	G	65	ALA	0	-0.004	0.005	30.309	0.268	0.268	0.000	0.000	0.000	0.000
44	G	66	LYS	1	0.951	0.963	30.634	9.940	9.940	0.000	0.000	0.000	0.000
45	G	67	SER	0	-0.007	-0.004	25.235	-0.154	-0.154	0.000	0.000	0.000	0.000
46	G	68	VAL	0	-0.043	-0.028	26.685	0.430	0.430	0.000	0.000	0.000	0.000
47	G	69	VAL	0	0.009	0.031	23.102	-0.464	-0.464	0.000	0.000	0.000	0.000
48	G	70	ALA	0	0.006	-0.001	24.900	0.577	0.577	0.000	0.000	0.000	0.000
49	G	71	PRO	0	0.054	0.018	24.350	-0.611	-0.611	0.000	0.000	0.000	0.000
50	G	72	ALA	0	-0.041	-0.013	21.681	0.233	0.233	0.000	0.000	0.000	0.000
51	G	73	THR	0	-0.002	-0.005	22.855	0.328	0.328	0.000	0.000	0.000	0.000
52	G	74	ASP	-1	-0.904	-0.964	20.661	-13.987	-13.987	0.000	0.000	0.000	0.000
53	G	75	GLY	0	0.001	0.001	20.329	-0.640	-0.640	0.000	0.000	0.000	0.000
54	G	76	GLY	0	-0.006	0.009	19.029	-0.291	-0.291	0.000	0.000	0.000	0.000
55	G	77	LEU	0	-0.018	-0.002	19.222	0.850	0.850	0.000	0.000	0.000	0.000
56	G	78	ASN	0	-0.033	-0.016	20.049	-1.119	-1.119	0.000	0.000	0.000	0.000
57	G	79	LEU	0	0.026	0.018	19.297	0.402	0.402	0.000	0.000	0.000	0.000
58	G	80	THR	0	-0.019	-0.025	22.380	-0.321	-0.321	0.000	0.000	0.000	0.000
59	G	81	SER	0	0.007	-0.001	23.701	0.215	0.215	0.000	0.000	0.000	0.000
60	G	82	THR	0	-0.039	-0.024	26.315	-0.050	-0.050	0.000	0.000	0.000	0.000
61	G	83	PHE	0	-0.013	-0.008	26.007	-0.085	-0.085	0.000	0.000	0.000	0.000
62	G	84	LEU	0	0.009	0.011	30.623	0.218	0.218	0.000	0.000	0.000	0.000
63	G	85	ARG	1	0.866	0.904	26.158	11.268	11.268	0.000	0.000	0.000	0.000
64	G	86	LYS	1	0.927	0.951	31.817	9.896	9.896	0.000	0.000	0.000	0.000
65	G	87	ASN	0	0.003	-0.003	34.887	0.177	0.177	0.000	0.000	0.000	0.000
66	G	88	GLN	0	0.067	0.052	35.044	0.239	0.239	0.000	0.000	0.000	0.000
67	G	89	CYS	0	-0.065	-0.048	34.074	-0.472	-0.472	0.000	0.000	0.000	0.000
68	G	90	GLU	-1	-0.728	-0.837	27.201	-11.596	-11.596	0.000	0.000	0.000	0.000
69	G	91	THR	0	0.007	-0.012	28.602	0.082	0.082	0.000	0.000	0.000	0.000
70	G	92	ARG	1	0.850	0.936	22.440	13.165	13.165	0.000	0.000	0.000	0.000
71	G	93	THR	0	0.057	0.028	22.733	0.260	0.260	0.000	0.000	0.000	0.000
72	G	94	MET	0	-0.063	-0.010	16.570	-0.143	-0.143	0.000	0.000	0.000	0.000
73	G	95	LEU	0	0.037	0.021	17.877	0.312	0.312	0.000	0.000	0.000	0.000
74	G	96	LEU	0	-0.027	-0.016	15.483	-1.354	-1.354	0.000	0.000	0.000	0.000
75	G	97	GLN	0	0.029	0.004	13.885	0.466	0.466	0.000	0.000	0.000	0.000
76	G	98	PRO	0	0.048	0.024	14.117	-1.263	-1.263	0.000	0.000	0.000	0.000
77	G	99	ALA	0	-0.012	-0.017	10.517	-0.442	-0.442	0.000	0.000	0.000	0.000
78	G	100	GLY	0	-0.006	0.009	12.114	-0.828	-0.828	0.000	0.000	0.000	0.000
79	G	101	SER	0	-0.009	-0.013	13.222	0.677	0.677	0.000	0.000	0.000	0.000
80	G	102	LEU	0	0.026	-0.003	15.399	-0.142	-0.142	0.000	0.000	0.000	0.000
81	G	103	GLY	0	0.025	0.020	16.873	-0.516	-0.516	0.000	0.000	0.000	0.000
82	G	104	SER	0	-0.011	0.014	12.289	-0.966	-0.966	0.000	0.000	0.000	0.000
83	G	105	TYR	0	-0.018	-0.023	12.933	0.601	0.601	0.000	0.000	0.000	0.000
84	G	106	SER	0	-0.014	-0.006	9.665	-2.421	-2.421	0.000	0.000	0.000	0.000
85	G	107	TYR	0	0.011	0.012	11.144	2.086	2.086	0.000	0.000	0.000	0.000
86	G	108	ARG	1	0.977	0.986	11.271	18.005	18.005	0.000	0.000	0.000	0.000
87	G	109	SER	0	-0.008	-0.007	12.034	2.177	2.177	0.000	0.000	0.000	0.000
88	G	110	PRO	0	0.001	-0.018	13.271	-0.972	-0.972	0.000	0.000	0.000	0.000
89	G	111	HIS	0	0.002	0.016	15.467	0.168	0.168	0.000	0.000	0.000	0.000
90	G	112	TRP	0	0.029	0.014	12.434	0.398	0.398	0.000	0.000	0.000	0.000
91	G	113	GLY	0	0.017	0.034	11.857	-1.648	-1.648	0.000	0.000	0.000	0.000
92	G	114	SER	0	-0.024	-0.021	8.424	-3.148	-3.148	0.000	0.000	0.000	0.000
93	G	115	THR	0	-0.087	-0.050	7.116	4.635	4.635	0.000	0.000	0.000	0.000
94	G	116	TYR	0	-0.004	0.022	6.607	-6.327	-6.327	0.000	0.000	0.000	0.000
95	G	117	SER	0	0.015	0.020	6.973	2.681	2.681	0.000	0.000	0.000	0.000
96	G	118	VAL	0	-0.008	-0.022	8.675	0.671	0.671	0.000	0.000	0.000	0.000
97	G	119	SER	0	0.015	0.013	11.563	0.468	0.468	0.000	0.000	0.000	0.000
98	G	120	VAL	0	-0.009	-0.013	14.101	0.525	0.525	0.000	0.000	0.000	0.000
99	G	121	VAL	0	-0.011	0.000	15.785	0.207	0.207	0.000	0.000	0.000	0.000
100	G	122	GLU	-1	-0.804	-0.863	18.186	-12.173	-12.173	0.000	0.000	0.000	0.000
101	G	123	THR	0	-0.060	-0.058	21.999	0.003	0.003	0.000	0.000	0.000	0.000
102	G	124	ASP	-1	-0.750	-0.860	24.986	-10.467	-10.467	0.000	0.000	0.000	0.000
103	G	125	TYR	0	-0.012	0.011	25.232	0.180	0.180	0.000	0.000	0.000	0.000
104	G	126	ASP	-1	-0.868	-0.932	28.726	-9.505	-9.505	0.000	0.000	0.000	0.000
105	G	127	GLN	0	-0.127	-0.071	30.753	0.355	0.355	0.000	0.000	0.000	0.000
106	G	128	TYR	0	-0.089	-0.079	25.402	0.056	0.056	0.000	0.000	0.000	0.000
107	G	129	ALA	0	0.022	0.021	22.578	-0.061	-0.061	0.000	0.000	0.000	0.000
108	G	130	LEU	0	-0.042	0.000	21.152	0.023	0.023	0.000	0.000	0.000	0.000
109	G	131	LEU	0	0.002	-0.013	17.237	-0.310	-0.310	0.000	0.000	0.000	0.000
110	G	132	TYR	0	0.040	0.021	10.665	1.187	1.187	0.000	0.000	0.000	0.000
111	G	133	SER	0	-0.030	-0.015	12.014	-0.381	-0.381	0.000	0.000	0.000	0.000
112	G	134	GLN	0	0.002	-0.013	7.229	-0.108	-0.108	0.000	0.000	0.000	0.000
113	G	135	GLY	0	0.044	0.030	6.442	0.607	0.607	0.000	0.000	0.000	0.000
117	G	139	PRO	0	0.010	-0.014	6.546	-3.430	-3.430	0.000	0.000	0.000	0.000
118	G	140	GLY	0	0.006	0.013	8.752	1.381	1.381	0.000	0.000	0.000	0.000
120	G	142	ASP	-1	-0.793	-0.891	5.646	-37.063	-37.063	0.000	0.000	0.000	0.000
121	G	143	PHE	0	-0.092	-0.026	8.310	4.757	4.757	0.000	0.000	0.000	0.000
122	G	144	ARG	1	0.877	0.910	9.708	20.801	20.801	0.000	0.000	0.000	0.000
123	G	145	MET	0	-0.037	-0.018	12.187	2.348	2.348	0.000	0.000	0.000	0.000
124	G	146	ALA	0	0.032	0.034	15.120	-0.735	-0.735	0.000	0.000	0.000	0.000
125	G	147	THR	0	-0.028	-0.036	17.827	0.163	0.163	0.000	0.000	0.000	0.000
126	G	148	LEU	0	-0.003	0.012	20.341	-0.032	-0.032	0.000	0.000	0.000	0.000
127	G	149	TYR	0	-0.001	-0.007	20.679	0.432	0.432	0.000	0.000	0.000	0.000
128	G	150	SER	0	0.007	-0.012	25.087	0.112	0.112	0.000	0.000	0.000	0.000
129	G	151	ARG	1	0.830	0.895	28.788	10.666	10.666	0.000	0.000	0.000	0.000
130	G	152	THR	0	-0.007	-0.006	31.608	0.265	0.265	0.000	0.000	0.000	0.000
131	G	153	GLN	0	-0.022	-0.013	32.385	-0.014	-0.014	0.000	0.000	0.000	0.000
132	G	154	THR	0	-0.015	-0.009	32.872	-0.137	-0.137	0.000	0.000	0.000	0.000
133	G	155	PRO	0	-0.023	0.008	30.259	0.212	0.212	0.000	0.000	0.000	0.000
134	G	156	ARG	1	0.943	0.945	33.259	9.073	9.073	0.000	0.000	0.000	0.000
135	G	157	ALA	0	0.048	0.019	33.582	-0.314	-0.314	0.000	0.000	0.000	0.000
136	G	158	GLU	-1	-0.751	-0.870	33.152	-9.081	-9.081	0.000	0.000	0.000	0.000
137	G	159	LEU	0	-0.050	-0.012	28.035	-0.324	-0.324	0.000	0.000	0.000	0.000
138	G	160	LYS	1	0.912	0.968	28.797	9.476	9.476	0.000	0.000	0.000	0.000
139	G	161	GLU	-1	-0.881	-0.929	28.745	-9.865	-9.865	0.000	0.000	0.000	0.000
140	G	162	LYS	1	0.848	0.910	25.757	11.620	11.620	0.000	0.000	0.000	0.000
141	G	163	PHE	0	-0.020	-0.006	21.294	-0.514	-0.514	0.000	0.000	0.000	0.000
142	G	164	THR	0	0.038	0.008	23.994	-0.666	-0.666	0.000	0.000	0.000	0.000
143	G	165	ALA	0	-0.009	-0.005	24.850	-0.398	-0.398	0.000	0.000	0.000	0.000
144	G	166	PHE	0	-0.017	-0.010	17.635	-0.486	-0.486	0.000	0.000	0.000	0.000
145	G	167	CYS	0	-0.028	-0.021	20.181	-1.018	-1.018	0.000	0.000	0.000	0.000
146	G	168	LYS	1	0.993	0.992	20.282	11.863	11.863	0.000	0.000	0.000	0.000
147	G	169	ALA	0	-0.049	-0.022	20.812	-0.229	-0.229	0.000	0.000	0.000	0.000
148	G	170	GLN	0	-0.019	0.003	14.858	-1.705	-1.705	0.000	0.000	0.000	0.000
149	G	171	GLY	0	0.029	0.025	16.600	-1.286	-1.286	0.000	0.000	0.000	0.000
150	G	172	PHE	0	-0.069	-0.026	15.431	-0.640	-0.640	0.000	0.000	0.000	0.000
151	G	173	THR	0	-0.011	-0.026	19.904	0.471	0.471	0.000	0.000	0.000	0.000
152	G	174	GLU	-1	-0.873	-0.935	23.038	-11.931	-11.931	0.000	0.000	0.000	0.000
153	G	175	ASP	-1	-0.848	-0.906	24.272	-13.490	-13.490	0.000	0.000	0.000	0.000
154	G	176	THR	0	-0.102	-0.081	20.085	-0.501	-0.501	0.000	0.000	0.000	0.000
155	G	177	ILE	0	0.004	-0.008	21.829	-0.759	-0.759	0.000	0.000	0.000	0.000
156	G	178	VAL	0	-0.006	-0.005	24.207	0.557	0.557	0.000	0.000	0.000	0.000
157	G	179	PHE	0	-0.001	-0.012	25.683	-0.252	-0.252	0.000	0.000	0.000	0.000
158	G	180	LEU	0	-0.026	-0.005	24.160	0.152	0.152	0.000	0.000	0.000	0.000
159	G	181	PRO	0	0.008	0.017	28.541	0.345	0.345	0.000	0.000	0.000	0.000
160	G	182	GLN	0	-0.045	-0.033	29.215	-0.190	-0.190	0.000	0.000	0.000	0.000
161	G	183	THR	0	-0.048	-0.031	33.375	0.400	0.400	0.000	0.000	0.000	0.000
162	G	184	ASP	-1	-0.818	-0.910	35.795	-8.168	-8.168	0.000	0.000	0.000	0.000
163	G	185	LYS	1	0.943	0.972	37.386	8.015	8.015	0.000	0.000	0.000	0.000
164	G	187	MET	0	-0.048	0.000	34.845	-0.312	-0.312	0.000	0.000	0.000	0.000
165	G	188	THR	-1	-0.856	-0.910	36.898	-8.363	-8.363	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:23:ALA)