FMO DATABASE

FMODB ID: N6YQQ

Calculation Name: 1PC6-A-Xray549

Preferred Name:

Target Type:

Ligand Name: beta-mercaptoethanol

Ligand 3-letter code: BME

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PC6

Chain ID: A

ChEMBL ID:

UniProt ID: P03765

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	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1134820.434975
FMO2-HF: Nuclear repulsion	1078459.97831
FMO2-HF: Total energy	-56360.456665
FMO2-MP2: Total energy	-56525.773827

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.
29.155	31.797	6.169	-2.573	-6.239	-0.018

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 : 0.892 / q_NPA : 0.949

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	LYS	1	0.977	0.993	2.871	24.306	26.896	0.621	-1.413	-1.798	-0.009
4	A	4	LEU	0	0.048	0.024	2.299	3.296	3.719	1.332	-0.347	-1.408	-0.001
5	A	5	THR	0	-0.030	-0.042	5.023	1.073	1.096	-0.001	-0.001	-0.022	0.000
24	A	24	ILE	0	-0.070	-0.024	4.471	-2.695	-2.521	-0.001	-0.012	-0.160	0.000
32	A	32	ILE	0	-0.015	-0.020	2.937	-4.332	-4.900	4.218	-0.800	-2.851	-0.008
6	A	6	PHE	0	0.061	0.035	6.443	0.427	0.427	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.762	-0.864	11.274	-14.304	-14.304	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.030	-0.022	13.900	0.346	0.346	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.912	0.955	16.145	15.673	15.673	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.034	0.015	19.062	0.577	0.577	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.093	0.038	18.652	-0.655	-0.655	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.037	0.025	18.296	-0.391	-0.391	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.008	0.006	15.017	-0.550	-0.550	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.006	0.006	13.804	-0.765	-0.765	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.044	0.020	14.005	-0.386	-0.386	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.041	-0.034	11.567	-0.416	-0.416	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.007	0.006	9.599	-1.389	-1.389	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.001	-0.008	9.437	-1.307	-1.307	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.019	0.028	9.824	0.305	0.305	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.020	-0.021	5.788	-0.966	-0.966	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.034	-0.026	5.860	-2.547	-2.547	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.003	0.006	7.803	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.059	-0.022	6.630	1.141	1.141	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.037	0.027	6.623	2.368	2.368	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.028	-0.024	7.705	-2.362	-2.362	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.742	-0.849	8.769	-27.920	-27.920	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.008	-0.015	10.606	-0.793	-0.793	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.082	-0.046	11.577	0.131	0.131	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.849	0.907	7.232	29.249	29.249	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.001	0.035	7.305	-4.357	-4.357	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.000	-0.006	5.778	3.801	3.801	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.001	0.008	6.839	-1.625	-1.625	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.042	-0.021	8.718	2.234	2.234	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.025	0.007	10.969	-0.493	-0.493	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.011	-0.015	13.784	0.496	0.496	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.853	-0.910	16.477	-12.565	-12.565	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.827	0.899	16.686	15.269	15.269	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.020	0.026	21.050	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.829	0.918	22.048	13.016	13.016	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.005	-0.008	20.472	-0.548	-0.548	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.042	-0.034	14.042	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.880	-0.943	18.522	-13.436	-13.436	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.045	0.018	20.835	0.062	0.062	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.055	-0.026	20.127	0.252	0.252	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.899	0.953	20.126	13.322	13.322	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.966	0.983	21.831	10.006	10.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.016	0.011	24.818	0.266	0.266	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.014	-0.015	21.875	0.314	0.314	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.024	0.003	24.846	0.060	0.060	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.016	-0.010	26.113	0.323	0.323	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.001	-0.001	27.050	0.247	0.247	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.014	0.000	27.364	0.146	0.146	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.768	-0.845	28.288	-10.659	-10.659	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.025	0.001	31.224	0.243	0.243	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.106	-0.068	30.100	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.849	0.903	26.640	11.397	11.397	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.045	-0.015	32.712	0.398	0.398	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.007	-0.001	36.117	0.289	0.289	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.908	-0.931	37.066	-7.913	-7.913	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.013	-0.033	38.852	0.187	0.187	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.059	-0.034	40.582	0.113	0.113	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.040	0.028	43.466	0.052	0.052	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.906	0.957	36.013	8.644	8.644	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.049	0.033	34.974	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.003	33.799	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.730	-0.822	28.235	-10.945	-10.945	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.044	0.002	26.328	0.242	0.242	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.959	-0.981	24.662	-12.789	-12.789	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.040	-0.052	28.282	0.380	0.380	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.018	0.010	31.438	0.324	0.324	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.900	0.957	26.245	11.438	11.438	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.044	-0.004	30.961	0.163	0.163	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.015	0.015	33.386	0.244	0.244	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.033	-0.001	33.155	0.173	0.173	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.068	-0.060	32.244	0.067	0.067	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.013	-0.009	34.655	0.166	0.166	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.024	0.003	37.911	0.222	0.222	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.022	0.007	35.812	0.127	0.127	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.812	0.885	34.384	8.843	8.843	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.035	0.021	38.399	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.008	-0.011	36.487	-0.394	-0.394	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.842	-0.894	37.758	-7.942	-7.942	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.026	-0.028	39.292	-0.126	-0.126	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.001	0.010	37.673	0.112	0.112	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.038	0.005	41.080	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.021	-0.014	39.361	-0.158	-0.158	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.032	-0.002	34.185	0.115	0.115	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.035	-0.005	38.935	0.049	0.049	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.002	0.011	41.747	0.175	0.175	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.011	-0.007	43.954	0.075	0.075	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.033	0.016	44.389	0.110	0.110	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.033	-0.011	42.400	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.017	-0.003	35.800	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.003	0.003	38.362	0.114	0.114	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.022	-0.011	33.269	-0.288	-0.288	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.059	0.031	33.782	0.195	0.195	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.073	-0.048	32.991	-0.417	-0.417	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.019	0.001	27.738	-0.365	-0.365	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.092	0.034	26.373	0.044	0.044	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.067	-0.038	23.586	-0.218	-0.218	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.953	0.988	25.891	9.246	9.246	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.005	0.024	28.738	0.267	0.267	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.886	0.920	29.474	8.044	8.044	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.042	0.004	28.744	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.028	0.019	31.062	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.688	-0.816	33.254	-8.683	-8.683	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.008	-0.012	26.056	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.022	-0.004	31.176	-0.136	-0.136	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.891	-0.943	33.077	-7.873	-7.873	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.033	-0.014	30.099	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.036	-0.034	28.174	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.900	-0.949	32.249	-8.291	-8.291	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.012	35.860	0.139	0.139	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.049	-0.024	30.799	0.042	0.042	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.051	0.038	33.424	-0.230	-0.230	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.028	0.024	35.536	0.119	0.119	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.013	0.005	37.595	0.143	0.143	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	-0.012	36.596	0.085	0.085	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.064	-0.039	37.629	0.059	0.059	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.861	-0.911	39.963	-7.063	-7.063	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.767	0.871	39.963	7.566	7.566	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.004	0.009	41.228	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.046	-0.015	34.590	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.950	0.981	34.082	9.105	9.105	0.000	0.000	0.000	0.000
127	A	127	TRP	0	0.009	0.021	31.441	-0.497	-0.497	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.083	-0.079	27.979	-0.154	-0.154	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.853	-0.934	24.906	-12.466	-12.466	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.867	-0.935	27.660	-9.194	-9.194	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.037	-0.016	30.460	0.122	0.122	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.912	0.956	22.047	13.458	13.458	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.060	0.037	27.279	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.014	0.003	28.682	0.152	0.152	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.041	-0.031	29.022	0.186	0.186	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.909	-0.951	24.484	-12.215	-12.215	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.012	-0.011	28.349	0.057	0.057	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.868	0.933	31.592	9.810	9.810	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.038	-0.016	28.733	0.093	0.093	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.828	0.932	25.797	10.756	10.756	0.000	0.000	0.000	0.000
141	A	141	TRP	-1	-0.907	-0.939	30.383	-9.027	-9.027	0.000	0.000	0.000	0.000

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