FMO DATABASE

FMODB ID: 9RG92

Calculation Name: 1RPY-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RPY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z200

Base Structure: X-ray

Registration Date: 2025-10-05

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	86
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-592422.976218
FMO2-HF: Nuclear repulsion	557980.459527
FMO2-HF: Total energy	-34442.516691
FMO2-MP2: Total energy	-34543.484002

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(A:403:GLU)

Summations of interaction energy for fragment #1(A:403:GLU)

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.
-63.539	-61.653	16.718	-10.001	-8.604	-0.092

Interaction energy analysis for fragmet #1(A:403:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.135 / q_NPA : -0.078

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

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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	405	SER	0	-0.011	-0.020	2.237	-1.004	1.340	0.655	-1.161	-1.838	0.000
4	A	406	ASP	-1	-0.849	-0.901	1.748	-63.611	-65.487	15.892	-8.384	-5.631	-0.090
5	A	407	TYR	0	-0.028	-0.006	3.278	-0.941	-0.180	0.035	-0.197	-0.600	-0.001
68	A	470	HIS	0	0.069	0.022	5.254	-2.244	-2.176	-0.001	-0.006	-0.061	0.000
71	A	473	HIS	0	-0.008	-0.011	2.870	-1.050	-0.461	0.137	-0.253	-0.474	-0.001
6	A	408	PRO	0	0.018	0.018	6.952	2.127	2.127	0.000	0.000	0.000	0.000
7	A	409	TRP	0	0.010	0.003	6.724	1.405	1.405	0.000	0.000	0.000	0.000
8	A	410	PHE	0	-0.002	-0.010	6.959	1.325	1.325	0.000	0.000	0.000	0.000
9	A	411	HIS	0	-0.018	-0.014	9.800	0.616	0.616	0.000	0.000	0.000	0.000
10	A	412	GLY	0	0.031	0.024	9.982	0.518	0.518	0.000	0.000	0.000	0.000
11	A	413	THR	0	0.004	-0.009	10.823	-0.171	-0.171	0.000	0.000	0.000	0.000
12	A	414	LEU	0	-0.021	0.009	14.257	-0.109	-0.109	0.000	0.000	0.000	0.000
13	A	415	SER	0	0.072	0.035	16.417	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	416	ARG	1	0.909	0.940	19.747	-0.318	-0.318	0.000	0.000	0.000	0.000
15	A	417	VAL	0	0.009	0.001	21.710	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	418	LYS	1	1.012	1.011	19.232	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	419	ALA	0	0.031	0.010	18.597	-0.149	-0.149	0.000	0.000	0.000	0.000
18	A	420	ALA	0	-0.020	-0.021	20.150	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	421	GLN	0	-0.002	-0.008	23.572	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	422	LEU	0	-0.030	-0.004	18.015	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	423	VAL	0	0.001	0.002	20.184	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	424	LEU	0	-0.023	-0.004	22.689	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	425	ALA	0	0.019	0.033	25.081	0.061	0.061	0.000	0.000	0.000	0.000
24	A	426	GLY	0	0.056	0.047	26.339	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	427	GLY	0	-0.009	-0.010	28.991	0.013	0.013	0.000	0.000	0.000	0.000
26	A	428	PRO	0	0.003	-0.024	28.702	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	429	ARG	1	0.945	0.983	29.600	0.696	0.696	0.000	0.000	0.000	0.000
28	A	430	SER	0	0.026	0.005	24.579	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	431	HIS	0	0.018	0.022	24.521	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	432	GLY	0	0.033	0.012	22.576	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	433	LEU	0	0.004	0.021	19.031	-0.207	-0.207	0.000	0.000	0.000	0.000
32	A	434	PHE	0	-0.057	-0.051	13.096	0.303	0.303	0.000	0.000	0.000	0.000
33	A	435	VAL	0	0.009	0.009	14.151	-0.195	-0.195	0.000	0.000	0.000	0.000
34	A	436	ILE	0	-0.019	0.005	10.391	0.391	0.391	0.000	0.000	0.000	0.000
35	A	437	ARG	1	0.843	0.922	11.969	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	438	GLN	0	0.078	0.021	10.840	0.065	0.065	0.000	0.000	0.000	0.000
37	A	439	SER	0	-0.040	-0.014	13.407	-0.388	-0.388	0.000	0.000	0.000	0.000
38	A	440	GLU	-1	-0.799	-0.908	16.979	0.885	0.885	0.000	0.000	0.000	0.000
39	A	441	THR	0	-0.053	-0.029	19.328	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	442	ARG	1	0.903	0.954	18.833	-0.823	-0.823	0.000	0.000	0.000	0.000
41	A	443	PRO	0	0.058	0.019	17.019	0.065	0.065	0.000	0.000	0.000	0.000
42	A	444	GLY	0	0.042	0.042	14.082	0.407	0.407	0.000	0.000	0.000	0.000
43	A	445	GLU	-1	-0.843	-0.900	13.102	1.259	1.259	0.000	0.000	0.000	0.000
44	A	446	CYS	0	-0.007	-0.006	9.468	0.232	0.232	0.000	0.000	0.000	0.000
45	A	447	VAL	0	-0.040	-0.024	13.127	-0.126	-0.126	0.000	0.000	0.000	0.000
46	A	448	LEU	0	0.016	0.027	14.955	-0.175	-0.175	0.000	0.000	0.000	0.000
47	A	449	THR	0	-0.038	-0.037	16.342	0.296	0.296	0.000	0.000	0.000	0.000
48	A	450	PHE	0	0.049	0.012	18.599	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	451	ASN	0	-0.029	-0.018	20.948	0.245	0.245	0.000	0.000	0.000	0.000
50	A	452	PHE	0	0.007	-0.003	24.396	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	453	GLN	0	0.006	-0.016	26.819	0.130	0.130	0.000	0.000	0.000	0.000
52	A	454	GLY	0	0.025	0.027	28.788	0.055	0.055	0.000	0.000	0.000	0.000
53	A	455	LYS	1	0.921	0.950	29.161	0.381	0.381	0.000	0.000	0.000	0.000
54	A	456	ALA	0	0.036	0.027	24.572	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	457	LYS	1	0.864	0.953	23.279	0.582	0.582	0.000	0.000	0.000	0.000
56	A	458	HIS	0	0.006	-0.004	21.010	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	459	LEU	0	-0.020	-0.004	17.996	0.041	0.041	0.000	0.000	0.000	0.000
58	A	460	ARG	1	0.845	0.915	16.563	-0.392	-0.392	0.000	0.000	0.000	0.000
59	A	461	LEU	0	0.045	0.030	12.054	-0.286	-0.286	0.000	0.000	0.000	0.000
60	A	462	SER	0	0.021	0.017	11.392	0.151	0.151	0.000	0.000	0.000	0.000
61	A	463	LEU	0	0.013	0.008	14.522	0.211	0.211	0.000	0.000	0.000	0.000
62	A	464	ASN	0	-0.006	-0.033	11.628	0.156	0.156	0.000	0.000	0.000	0.000
63	A	465	GLY	0	0.038	0.020	11.921	-0.125	-0.125	0.000	0.000	0.000	0.000
64	A	466	HIS	0	-0.033	-0.012	13.356	-0.119	-0.119	0.000	0.000	0.000	0.000
65	A	467	GLY	0	0.061	0.030	11.692	0.144	0.144	0.000	0.000	0.000	0.000
66	A	468	GLN	0	-0.044	-0.015	11.273	-0.284	-0.284	0.000	0.000	0.000	0.000
67	A	469	CYS	0	0.008	0.009	6.781	0.468	0.468	0.000	0.000	0.000	0.000
69	A	471	VAL	0	0.032	0.003	6.428	-1.063	-1.063	0.000	0.000	0.000	0.000
70	A	472	GLN	0	0.006	0.010	8.879	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	474	LEU	0	0.008	0.010	7.210	-0.197	-0.197	0.000	0.000	0.000	0.000
73	A	475	TRP	0	-0.008	0.013	9.556	0.461	0.461	0.000	0.000	0.000	0.000
74	A	476	PHE	0	0.031	0.001	9.788	0.523	0.523	0.000	0.000	0.000	0.000
75	A	477	GLN	0	-0.018	-0.019	8.818	-0.694	-0.694	0.000	0.000	0.000	0.000
76	A	478	SER	0	0.003	-0.002	10.917	0.777	0.777	0.000	0.000	0.000	0.000
77	A	479	VAL	0	-0.012	-0.013	14.243	0.471	0.471	0.000	0.000	0.000	0.000
78	A	480	PHE	0	-0.002	-0.017	12.941	0.311	0.311	0.000	0.000	0.000	0.000
79	A	481	ASP	-1	-0.841	-0.914	13.522	-4.981	-4.981	0.000	0.000	0.000	0.000
80	A	482	MET	0	-0.050	-0.026	15.944	0.444	0.444	0.000	0.000	0.000	0.000
81	A	483	LEU	0	-0.036	-0.010	17.158	0.294	0.294	0.000	0.000	0.000	0.000
82	A	484	ARG	1	0.939	0.983	19.228	2.141	2.141	0.000	0.000	0.000	0.000
83	A	485	HIS	0	0.019	0.002	20.867	0.096	0.096	0.000	0.000	0.000	0.000
84	A	486	PHE	0	-0.059	-0.023	22.878	0.181	0.181	0.000	0.000	0.000	0.000
85	A	487	HIS	0	-0.102	-0.055	22.384	0.045	0.045	0.000	0.000	0.000	0.000
86	A	488	THR	-1	-0.968	-0.965	24.867	-1.221	-1.221	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:403:GLU)