FMO DATABASE

FMODB ID: JK179

Calculation Name: 1T1V-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol | acetic acid

Ligand 3-letter code: SO4 | GOL | ACY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1T1V

Chain ID: A

ChEMBL ID:

UniProt ID: Q91VW3

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-671051.809018
FMO2-HF: Nuclear repulsion	634063.400066
FMO2-HF: Total energy	-36988.408952
FMO2-MP2: Total energy	-37095.741378

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:1:MET)

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

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.
-82.364	-80.333	9.129	-4.396	-6.763	-0.025

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.815 / q_NPA : 0.898

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	3	GLY	0	0.040	0.041	2.508	1.467	2.612	6.713	-3.093	-4.765	-0.009
4	A	4	LEU	0	-0.003	0.010	4.210	2.891	2.863	0.029	0.253	-0.254	0.000
34	A	34	GLN	0	-0.027	-0.023	1.973	-8.044	-7.130	2.387	-1.556	-1.744	-0.016
5	A	5	ARG	1	0.806	0.900	6.761	20.049	20.049	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.032	0.023	9.456	1.182	1.182	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.063	-0.070	12.454	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.013	-0.032	15.399	0.445	0.445	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.002	-0.024	17.845	0.218	0.218	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.014	-0.014	20.473	0.337	0.337	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.019	-0.003	21.904	0.618	0.618	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.033	0.002	25.060	0.142	0.142	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.002	0.000	27.245	0.048	0.048	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.035	0.002	27.812	0.069	0.069	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.961	0.969	27.901	9.364	9.364	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.808	-0.914	27.273	-10.561	-10.561	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.019	0.021	22.820	-0.371	-0.371	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.891	0.941	22.634	10.732	10.732	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.007	0.005	22.672	-0.402	-0.402	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.024	0.019	22.076	-0.732	-0.732	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.033	0.008	18.240	-0.805	-0.805	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.044	-0.003	17.572	-1.212	-1.212	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.856	-0.907	18.369	-14.029	-14.029	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.032	0.010	14.652	-0.601	-0.601	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	-0.026	13.343	-0.936	-0.936	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.925	0.963	14.021	15.453	15.453	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.016	0.024	15.574	-0.513	-0.513	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.023	-0.003	10.347	-0.830	-0.830	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.840	-0.911	11.117	-24.768	-24.768	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.038	-0.017	12.273	-0.560	-0.560	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.899	0.952	12.230	20.789	20.789	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.896	0.949	9.008	21.616	21.616	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.010	0.010	6.973	-4.853	-4.853	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.034	-0.061	5.342	-1.795	-1.795	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.019	-0.007	6.248	-0.985	-0.985	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.010	0.009	7.602	1.643	1.643	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.004	-0.004	11.233	0.162	0.162	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.738	-0.815	13.430	-13.853	-13.853	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.010	-0.033	17.079	0.322	0.322	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.114	-0.073	19.422	0.731	0.731	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.032	-0.009	17.743	0.833	0.833	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.819	-0.933	19.586	-13.240	-13.240	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.026	-0.016	21.174	-0.321	-0.321	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.046	0.037	20.364	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.027	0.018	14.876	-0.471	-0.471	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.907	0.961	18.204	11.106	11.106	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.913	-0.964	20.855	-11.637	-11.637	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.840	-0.886	14.134	-18.166	-18.166	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.024	-0.003	17.414	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.806	0.898	18.373	11.588	11.588	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.031	-0.009	19.668	0.377	0.377	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.025	-0.008	14.249	0.082	0.082	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.004	0.001	18.341	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.010	0.012	20.350	0.468	0.468	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.021	0.001	23.356	0.885	0.885	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.030	0.009	24.968	-0.251	-0.251	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.920	0.938	27.106	9.260	9.260	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.006	0.033	22.971	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.021	0.008	23.882	0.184	0.184	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.017	0.017	19.312	-0.227	-0.227	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.013	0.000	17.570	0.624	0.624	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.031	0.006	17.328	0.316	0.316	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.015	0.015	12.337	-1.103	-1.103	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.025	0.020	10.922	1.114	1.114	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.019	0.012	7.149	-3.062	-3.062	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.014	0.001	7.589	1.369	1.369	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.019	-0.015	8.584	0.821	0.821	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.003	0.002	11.607	1.556	1.556	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.008	-0.009	12.953	-1.107	-1.107	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.074	-0.018	13.183	-0.303	-0.303	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.066	0.019	15.776	0.831	0.831	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.877	-0.944	17.887	-14.062	-14.062	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.060	-0.073	19.672	-0.373	-0.373	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.930	-0.950	21.291	-11.311	-11.311	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.042	0.010	21.061	-0.159	-0.159	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.023	-0.009	14.261	-0.665	-0.665	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.002	-0.011	19.216	-0.356	-0.356	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.931	-0.955	21.889	-11.765	-11.765	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.011	-0.016	18.692	0.043	0.043	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.113	-0.055	17.839	-0.668	-0.668	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.925	-0.975	20.007	-13.321	-13.321	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.062	-0.027	22.659	0.587	0.587	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.961	-0.964	20.204	-14.127	-14.127	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.002	-0.015	19.322	-0.650	-0.650	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.024	-0.015	14.295	-1.152	-1.152	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.038	-0.033	11.509	-0.420	-0.420	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.849	-0.894	13.456	-17.299	-17.299	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.011	0.010	15.321	-0.690	-0.690	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.022	-0.022	10.700	-0.529	-0.529	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.851	0.918	10.844	16.527	16.527	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.069	-0.048	7.611	-2.897	-2.897	0.000	0.000	0.000	0.000
93	A	93	ALA	-1	-0.944	-0.942	10.701	-22.758	-22.758	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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