FMO DATABASE

FMODB ID: 4YZ2N

Calculation Name: 4ML0-P-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

PDB ID: 4ML0

Chain ID: P

ChEMBL ID:

UniProt ID: A0A140

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-688355.492677
FMO2-HF: Nuclear repulsion	651678.693275
FMO2-HF: Total energy	-36676.799402
FMO2-MP2: Total energy	-36785.515248

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:3:GLN)

Summations of interaction energy for fragment #1(A:3: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.
-3.838	-1.645	0.012	-1.032	-1.172	-0.004

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.904

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	5	ASP	-1	-0.861	-0.918	3.364	-51.575	-49.504	0.014	-1.025	-1.060	-0.004
36	A	38	ASN	0	-0.030	-0.015	4.892	-11.732	-11.723	-0.001	-0.002	-0.007	0.000
75	A	77	LYS	1	0.954	0.974	4.973	21.362	21.475	-0.001	-0.005	-0.105	0.000
4	A	6	ILE	0	-0.015	-0.031	5.673	1.474	1.474	0.000	0.000	0.000	0.000
5	A	7	GLU	-1	-0.784	-0.867	8.145	-20.299	-20.299	0.000	0.000	0.000	0.000
6	A	8	TYR	0	-0.051	-0.037	11.872	0.399	0.399	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.032	0.026	15.103	0.730	0.730	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.035	0.001	18.686	0.142	0.142	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.052	-0.035	21.791	0.690	0.690	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.062	0.024	16.565	0.340	0.340	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.019	0.004	20.498	0.360	0.360	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.940	0.971	21.489	11.666	11.666	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.720	-0.822	22.689	-12.555	-12.555	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.011	0.002	19.409	0.371	0.371	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.935	0.974	22.854	13.626	13.626	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.020	-0.009	25.897	0.538	0.538	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.007	-0.006	24.614	0.395	0.395	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.017	-0.007	24.655	0.196	0.196	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.948	0.979	27.295	9.615	9.615	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.892	0.951	29.949	10.222	10.222	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.014	0.016	30.091	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.861	0.932	26.262	11.032	11.032	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.786	-0.908	24.839	-12.832	-12.832	0.000	0.000	0.000	0.000
24	A	26	MET	0	-0.020	-0.020	21.699	-0.433	-0.433	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.011	0.011	20.351	-1.444	-1.444	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.897	0.952	19.578	11.098	11.098	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.011	0.012	17.644	-0.690	-0.690	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.941	0.961	16.021	14.832	14.832	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.013	0.031	14.761	-1.709	-1.709	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.018	0.016	14.491	-1.259	-1.259	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.025	-0.021	12.643	-0.865	-0.865	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.011	-0.018	10.567	-2.735	-2.735	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.005	-0.005	9.746	-2.571	-2.571	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.010	0.000	9.814	-1.754	-1.754	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.050	-0.023	5.609	-3.552	-3.552	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.014	0.009	4.996	1.281	1.281	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.038	-0.003	7.016	2.177	2.177	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.031	-0.008	9.485	2.155	2.155	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.036	0.011	12.004	-0.345	-0.345	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.013	0.008	13.853	0.220	0.220	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.028	0.012	16.110	0.976	0.976	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.057	0.021	19.379	0.146	0.146	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.024	-0.015	22.184	0.478	0.478	0.000	0.000	0.000	0.000
45	A	47	TYR	0	0.048	0.017	18.470	0.161	0.161	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.894	0.961	21.541	11.761	11.761	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.746	-0.813	16.591	-18.423	-18.423	0.000	0.000	0.000	0.000
48	A	50	HIS	1	0.802	0.899	19.786	13.788	13.788	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.023	-0.003	19.210	-0.490	-0.490	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.010	0.002	20.056	0.641	0.641	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.004	-0.008	21.999	-0.122	-0.122	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.003	0.004	23.015	0.287	0.287	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.055	0.025	24.355	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	56	TRP	0	-0.021	-0.001	20.782	-0.480	-0.480	0.000	0.000	0.000	0.000
55	A	57	LYS	1	1.012	0.991	18.337	13.122	13.122	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.037	0.004	15.097	-0.517	-0.517	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.077	-0.058	14.911	-1.284	-1.284	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.824	0.898	14.591	18.951	18.951	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.798	-0.902	18.001	-13.520	-13.520	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.037	0.021	18.028	0.067	0.067	0.000	0.000	0.000	0.000
61	A	63	HIS	0	-0.051	-0.030	19.959	0.698	0.698	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.009	0.002	19.922	-0.203	-0.203	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.825	-0.900	22.318	-11.137	-11.137	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.001	-0.006	26.145	-0.158	-0.158	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.775	-0.875	28.840	-10.286	-10.286	0.000	0.000	0.000	0.000
66	A	68	TRP	0	-0.058	-0.026	22.843	0.159	0.159	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.005	0.013	22.333	-0.361	-0.361	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.009	0.015	15.111	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.003	0.009	19.242	-0.252	-0.252	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.032	-0.061	12.756	-0.873	-0.873	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.916	0.978	13.843	19.720	19.720	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.003	-0.007	8.842	-2.019	-2.019	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.030	-0.020	9.415	2.182	2.182	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.855	-0.931	6.627	-31.301	-31.301	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.007	0.026	6.392	-4.854	-4.854	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.017	0.002	7.305	2.225	2.225	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.804	0.897	9.080	19.866	19.866	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.025	0.008	10.670	1.341	1.341	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.814	-0.899	14.807	-16.392	-16.392	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.839	0.877	18.147	13.102	13.102	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.081	-0.051	20.331	-0.477	-0.477	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.040	0.012	22.386	0.441	0.441	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.042	0.026	25.987	-0.302	-0.302	0.000	0.000	0.000	0.000
85	A	87	HIS	1	0.855	0.890	27.947	10.873	10.873	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.043	0.025	29.649	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.016	0.000	28.812	0.024	0.024	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.080	-0.041	23.661	-0.298	-0.298	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.087	-0.046	24.737	-0.355	-0.355	0.000	0.000	0.000	0.000
90	A	92	GLY	-1	-0.903	-0.916	30.123	-9.167	-9.167	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)