FMO DATABASE

FMODB ID: QM6QY

Calculation Name: 6C0Z-D-Xray547

Preferred Name:

Target Type:

Ligand Name: oxydimethanol | formic acid

Ligand 3-letter code: 21H | FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6C0Z

Chain ID: D

ChEMBL ID:

UniProt ID: H1KGY6

Base Structure: X-ray

Registration Date: 2025-10-04

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	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1072743.588153
FMO2-HF: Nuclear repulsion	1023228.371321
FMO2-HF: Total energy	-49515.216832
FMO2-MP2: Total energy	-49657.174377

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:17:MET)

Summations of interaction energy for fragment #1(A:17: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.
-323.154	-314.995	22.975	-17.328	-13.807	-0.212

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.737 / q_NPA : 0.871

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	19	VAL	0	0.006	0.025	3.402	1.211	3.030	0.028	-0.868	-0.979	-0.002
102	A	118	ASP	-1	-0.801	-0.915	1.923	-112.047	-108.885	7.859	-5.948	-5.074	-0.083
103	A	119	ALA	0	0.016	-0.015	5.175	3.817	3.898	-0.001	-0.002	-0.078	0.000
104	A	120	ASP	-1	-0.960	-0.962	4.273	-44.843	-44.553	-0.001	-0.030	-0.260	0.000
106	A	122	GLU	-1	-0.878	-0.940	1.892	-131.997	-129.893	15.072	-10.286	-6.890	-0.127
107	A	123	MET	0	-0.032	-0.001	4.578	1.397	1.479	-0.001	-0.012	-0.069	0.000
108	A	124	SER	0	-0.019	-0.008	3.333	-0.886	-0.343	0.020	-0.169	-0.394	0.000
109	A	125	GLY	0	0.013	-0.016	4.607	3.497	3.575	-0.001	-0.013	-0.063	0.000
4	A	20	THR	0	-0.023	-0.043	5.049	3.780	3.780	0.000	0.000	0.000	0.000
5	A	21	ILE	0	-0.011	-0.018	7.499	0.788	0.788	0.000	0.000	0.000	0.000
6	A	22	GLU	-1	-0.823	-0.905	9.627	-22.482	-22.482	0.000	0.000	0.000	0.000
7	A	23	GLN	0	-0.001	0.007	5.502	-0.543	-0.543	0.000	0.000	0.000	0.000
8	A	24	ALA	0	0.048	0.022	10.348	1.224	1.224	0.000	0.000	0.000	0.000
9	A	25	GLU	-1	-0.867	-0.952	12.184	-15.554	-15.554	0.000	0.000	0.000	0.000
10	A	26	LYS	1	0.905	0.967	12.744	22.120	22.120	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.027	0.020	12.833	1.017	1.017	0.000	0.000	0.000	0.000
12	A	28	ILE	0	0.008	0.004	14.872	1.135	1.135	0.000	0.000	0.000	0.000
13	A	29	GLN	0	-0.028	-0.022	17.870	1.481	1.481	0.000	0.000	0.000	0.000
14	A	30	ALA	0	-0.005	0.006	17.357	0.831	0.831	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.037	0.021	18.656	0.695	0.695	0.000	0.000	0.000	0.000
16	A	32	ARG	1	0.957	0.970	20.312	12.536	12.536	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.038	-0.021	22.631	0.690	0.690	0.000	0.000	0.000	0.000
18	A	34	LYS	1	0.888	0.948	22.711	12.694	12.694	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.027	0.002	24.392	0.456	0.456	0.000	0.000	0.000	0.000
20	A	36	VAL	0	-0.025	-0.010	26.203	0.513	0.513	0.000	0.000	0.000	0.000
21	A	37	GLU	-1	-0.905	-0.941	26.807	-11.126	-11.126	0.000	0.000	0.000	0.000
22	A	38	LEU	0	-0.052	-0.020	26.450	0.297	0.297	0.000	0.000	0.000	0.000
23	A	39	GLY	0	-0.010	0.007	30.134	0.252	0.252	0.000	0.000	0.000	0.000
24	A	40	THR	0	-0.089	-0.048	28.202	0.053	0.053	0.000	0.000	0.000	0.000
25	A	41	GLN	0	-0.020	-0.022	29.191	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	42	MET	0	-0.012	-0.004	24.303	0.061	0.061	0.000	0.000	0.000	0.000
27	A	43	CYS	0	-0.080	-0.017	24.219	0.191	0.191	0.000	0.000	0.000	0.000
28	A	44	ILE	0	0.013	-0.005	18.238	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	45	ALA	0	-0.021	-0.007	18.135	0.240	0.240	0.000	0.000	0.000	0.000
30	A	46	ILE	0	0.006	0.005	11.625	-0.530	-0.530	0.000	0.000	0.000	0.000
31	A	47	VAL	0	-0.017	-0.001	12.122	1.160	1.160	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.772	-0.893	8.723	-30.088	-30.088	0.000	0.000	0.000	0.000
33	A	49	SER	0	0.035	-0.002	5.534	4.462	4.462	0.000	0.000	0.000	0.000
34	A	50	GLY	0	-0.013	0.001	7.657	1.412	1.412	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.021	-0.012	10.791	2.476	2.476	0.000	0.000	0.000	0.000
36	A	52	ASN	0	-0.100	-0.048	12.539	3.601	3.601	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.043	-0.023	13.643	-1.310	-1.310	0.000	0.000	0.000	0.000
38	A	54	LYS	1	0.880	0.954	9.287	27.089	27.089	0.000	0.000	0.000	0.000
39	A	55	ALA	0	0.020	-0.002	13.326	0.545	0.545	0.000	0.000	0.000	0.000
40	A	56	PHE	0	0.001	-0.011	15.923	0.072	0.072	0.000	0.000	0.000	0.000
41	A	57	HIS	0	0.021	0.015	19.369	0.836	0.836	0.000	0.000	0.000	0.000
42	A	58	ARG	1	0.942	0.969	21.948	10.644	10.644	0.000	0.000	0.000	0.000
43	A	59	MET	0	-0.018	0.031	25.402	0.105	0.105	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.894	-0.957	27.608	-9.973	-9.973	0.000	0.000	0.000	0.000
45	A	61	GLY	0	-0.024	-0.023	31.278	0.061	0.061	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.012	0.009	28.528	0.122	0.122	0.000	0.000	0.000	0.000
47	A	63	TRP	0	-0.013	-0.010	30.581	0.035	0.035	0.000	0.000	0.000	0.000
48	A	64	VAL	0	0.043	0.004	30.078	-0.360	-0.360	0.000	0.000	0.000	0.000
49	A	65	GLY	0	0.017	0.009	29.950	-0.274	-0.274	0.000	0.000	0.000	0.000
50	A	66	SER	0	0.026	0.002	26.709	-0.262	-0.262	0.000	0.000	0.000	0.000
51	A	67	ILE	0	0.025	0.015	25.296	-0.542	-0.542	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.820	-0.880	24.187	-13.290	-13.290	0.000	0.000	0.000	0.000
53	A	69	ILE	0	0.016	0.015	23.778	-0.611	-0.611	0.000	0.000	0.000	0.000
54	A	70	ALA	0	0.018	0.009	21.429	-0.496	-0.496	0.000	0.000	0.000	0.000
55	A	71	GLN	0	-0.009	-0.029	19.499	-1.271	-1.271	0.000	0.000	0.000	0.000
56	A	72	LYS	1	0.809	0.900	18.976	12.012	12.012	0.000	0.000	0.000	0.000
57	A	73	LYS	1	0.765	0.899	19.857	13.040	13.040	0.000	0.000	0.000	0.000
58	A	74	ALA	0	0.016	0.012	15.561	-0.590	-0.590	0.000	0.000	0.000	0.000
59	A	75	LYS	1	0.839	0.912	15.067	14.121	14.121	0.000	0.000	0.000	0.000
60	A	76	THR	0	-0.020	-0.036	15.765	-0.286	-0.286	0.000	0.000	0.000	0.000
61	A	77	ALA	0	-0.009	0.006	14.716	0.013	0.013	0.000	0.000	0.000	0.000
62	A	78	VAL	0	0.013	-0.009	9.611	-0.584	-0.584	0.000	0.000	0.000	0.000
63	A	79	PHE	0	-0.045	-0.033	11.935	-0.397	-0.397	0.000	0.000	0.000	0.000
64	A	80	PHE	0	-0.043	-0.029	14.480	0.816	0.816	0.000	0.000	0.000	0.000
65	A	81	GLY	0	0.027	0.031	12.249	0.341	0.341	0.000	0.000	0.000	0.000
66	A	82	MET	0	-0.025	-0.005	13.168	0.879	0.879	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.951	0.971	15.922	16.435	16.435	0.000	0.000	0.000	0.000
68	A	84	THR	0	-0.023	-0.035	17.898	0.457	0.457	0.000	0.000	0.000	0.000
69	A	85	GLY	0	-0.013	-0.007	20.352	0.483	0.483	0.000	0.000	0.000	0.000
70	A	86	GLN	0	-0.003	-0.004	18.662	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	87	ILE	0	0.035	0.027	18.724	0.409	0.409	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.052	0.036	22.982	0.558	0.558	0.000	0.000	0.000	0.000
73	A	89	ALA	0	-0.057	-0.028	25.663	0.606	0.606	0.000	0.000	0.000	0.000
74	A	90	LEU	0	-0.023	-0.015	23.638	0.412	0.412	0.000	0.000	0.000	0.000
75	A	91	SER	0	-0.059	-0.047	26.600	0.286	0.286	0.000	0.000	0.000	0.000
76	A	92	GLN	0	0.015	0.000	28.456	0.676	0.676	0.000	0.000	0.000	0.000
77	A	93	PRO	0	0.010	-0.014	31.916	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	94	GLY	0	-0.034	-0.007	35.022	0.114	0.114	0.000	0.000	0.000	0.000
79	A	95	GLY	0	-0.005	0.015	31.037	0.006	0.006	0.000	0.000	0.000	0.000
80	A	96	SER	0	0.005	-0.019	26.866	0.085	0.085	0.000	0.000	0.000	0.000
81	A	97	LEU	0	-0.029	-0.009	23.100	-0.211	-0.211	0.000	0.000	0.000	0.000
82	A	98	TYR	0	-0.044	-0.010	27.240	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	99	GLY	0	0.017	0.016	29.828	0.129	0.129	0.000	0.000	0.000	0.000
84	A	100	ILE	0	0.033	0.015	21.944	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.774	-0.843	24.870	-12.452	-12.452	0.000	0.000	0.000	0.000
86	A	102	HIS	0	-0.011	-0.007	26.238	-0.198	-0.198	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.051	-0.019	22.949	-0.248	-0.248	0.000	0.000	0.000	0.000
88	A	104	ASN	0	0.014	-0.006	19.739	-0.321	-0.321	0.000	0.000	0.000	0.000
89	A	105	GLN	0	-0.001	0.001	21.803	-0.567	-0.567	0.000	0.000	0.000	0.000
90	A	106	GLY	0	0.030	0.028	24.483	0.142	0.142	0.000	0.000	0.000	0.000
91	A	107	LEU	0	-0.014	0.004	20.305	-0.622	-0.622	0.000	0.000	0.000	0.000
92	A	108	ILE	0	-0.058	-0.037	22.238	0.718	0.718	0.000	0.000	0.000	0.000
93	A	109	THR	0	0.001	-0.029	22.280	-0.632	-0.632	0.000	0.000	0.000	0.000
94	A	110	PHE	0	0.039	0.026	24.123	0.119	0.119	0.000	0.000	0.000	0.000
95	A	111	PRO	0	0.023	0.015	22.801	-0.576	-0.576	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.063	0.045	21.645	0.485	0.485	0.000	0.000	0.000	0.000
97	A	113	GLY	0	0.000	0.001	18.109	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	114	ILE	0	-0.053	-0.021	14.161	0.596	0.596	0.000	0.000	0.000	0.000
99	A	115	PRO	0	0.043	0.021	10.495	-0.602	-0.602	0.000	0.000	0.000	0.000
100	A	116	ILE	0	-0.022	-0.010	7.143	2.215	2.215	0.000	0.000	0.000	0.000
101	A	117	VAL	0	-0.025	-0.002	6.596	-5.751	-5.751	0.000	0.000	0.000	0.000
105	A	121	GLY	0	-0.014	-0.001	6.699	3.683	3.683	0.000	0.000	0.000	0.000
110	A	126	ALA	0	-0.032	0.002	8.431	0.405	0.405	0.000	0.000	0.000	0.000
111	A	127	ILE	0	-0.011	0.005	11.744	0.730	0.730	0.000	0.000	0.000	0.000
112	A	128	GLY	0	0.010	0.001	14.671	0.287	0.287	0.000	0.000	0.000	0.000
113	A	129	VAL	0	-0.050	-0.017	18.353	0.200	0.200	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.014	-0.006	21.510	0.262	0.262	0.000	0.000	0.000	0.000
115	A	131	GLY	0	-0.024	-0.031	25.227	0.029	0.029	0.000	0.000	0.000	0.000
116	A	132	SER	0	-0.018	0.019	28.278	0.416	0.416	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.004	-0.004	30.095	0.016	0.016	0.000	0.000	0.000	0.000
118	A	134	VAL	0	0.053	0.011	26.792	-0.328	-0.328	0.000	0.000	0.000	0.000
119	A	135	GLU	-1	-0.834	-0.911	25.886	-11.279	-11.279	0.000	0.000	0.000	0.000
120	A	136	ASN	0	0.010	-0.001	26.058	-0.471	-0.471	0.000	0.000	0.000	0.000
121	A	137	ASP	-1	-0.781	-0.910	23.962	-12.714	-12.714	0.000	0.000	0.000	0.000
122	A	138	ASP	-1	-0.891	-0.965	21.136	-15.954	-15.954	0.000	0.000	0.000	0.000
123	A	139	ALA	0	0.015	0.008	21.103	-0.710	-0.710	0.000	0.000	0.000	0.000
124	A	140	VAL	0	-0.026	-0.007	21.406	-0.355	-0.355	0.000	0.000	0.000	0.000
125	A	141	ALA	0	0.024	0.002	18.018	-0.607	-0.607	0.000	0.000	0.000	0.000
126	A	142	LEU	0	0.002	0.000	16.845	-1.163	-1.163	0.000	0.000	0.000	0.000
127	A	143	ALA	0	-0.016	0.007	17.028	-0.783	-0.783	0.000	0.000	0.000	0.000
128	A	144	GLY	0	-0.001	0.000	16.500	-0.294	-0.294	0.000	0.000	0.000	0.000
129	A	145	ALA	0	0.015	-0.007	12.472	-0.849	-0.849	0.000	0.000	0.000	0.000
130	A	146	SER	0	0.013	-0.016	12.250	-1.482	-1.482	0.000	0.000	0.000	0.000
131	A	147	ALA	0	-0.056	-0.015	14.557	0.369	0.369	0.000	0.000	0.000	0.000
132	A	148	ILE	0	-0.163	-0.092	8.953	0.170	0.170	0.000	0.000	0.000	0.000
133	A	149	GLY	0	-0.001	0.011	8.592	-2.818	-2.818	0.000	0.000	0.000	0.000
134	A	150	ASP	-1	-0.871	-0.909	9.258	-22.582	-22.582	0.000	0.000	0.000	0.000
135	A	151	THR	0	-0.078	-0.062	10.655	-0.744	-0.744	0.000	0.000	0.000	0.000
136	A	152	GLU	0	-0.156	-0.116	12.316	1.768	1.768	0.000	0.000	0.000	0.000
137	A	153	LEU	-1	-0.828	-0.858	8.617	-24.992	-24.992	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:MET)