FMO DATABASE

FMODB ID: VN781

Calculation Name: 6TZ7-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 8-deethyl-8-[but-3-enyl]-ascomycin | phosphate ion | calcium ion | 1,2-ethanediol | fe (iii) ion

Ligand 3-letter code: FK5 | PO4 | CA | EDO | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6TZ7

Chain ID: B

ChEMBL ID:

UniProt ID: Q4WLV6

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1089777.579572
FMO2-HF: Nuclear repulsion	1036652.023168
FMO2-HF: Total energy	-53125.556405
FMO2-MP2: Total energy	-53277.208874

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:41:GLU)

Summations of interaction energy for fragment #1(A:41: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.
4.32	8.515	0.063	-1.684	-2.574	0.003

Interaction energy analysis for fragmet #1(A:41:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.024

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	43	ASP	-1	-0.901	-0.942	3.406	-7.588	-4.544	0.018	-1.349	-1.714	0.005
4	A	44	ARG	1	0.924	0.956	2.859	8.781	9.717	0.046	-0.291	-0.691	-0.002
5	A	45	LEU	0	0.022	0.019	4.385	1.901	2.116	-0.001	-0.044	-0.169	0.000
6	A	46	ARG	1	1.006	1.008	6.646	-0.300	-0.300	0.000	0.000	0.000	0.000
7	A	47	LYS	1	0.934	0.961	7.532	2.625	2.625	0.000	0.000	0.000	0.000
8	A	48	ARG	1	0.906	0.947	8.505	3.564	3.564	0.000	0.000	0.000	0.000
9	A	49	PHE	0	0.035	0.030	10.405	0.287	0.287	0.000	0.000	0.000	0.000
10	A	50	MET	0	-0.032	-0.015	11.999	0.287	0.287	0.000	0.000	0.000	0.000
11	A	51	LYS	1	0.841	0.921	13.585	1.719	1.719	0.000	0.000	0.000	0.000
12	A	52	LEU	-1	-0.905	-0.933	15.105	-0.948	-0.948	0.000	0.000	0.000	0.000
13	A	73	SER	0	-0.004	-0.018	27.807	0.002	0.002	0.000	0.000	0.000	0.000
14	A	74	ASN	0	0.011	0.007	23.614	0.062	0.062	0.000	0.000	0.000	0.000
15	A	75	PRO	0	0.038	0.024	27.167	0.010	0.010	0.000	0.000	0.000	0.000
16	A	76	LEU	0	0.059	0.021	25.294	0.033	0.033	0.000	0.000	0.000	0.000
17	A	77	ALA	0	-0.025	-0.001	24.439	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	78	THR	0	0.000	-0.017	24.886	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	79	ARG	1	0.832	0.931	26.188	0.393	0.393	0.000	0.000	0.000	0.000
20	A	80	MET	0	0.044	0.008	17.308	0.011	0.011	0.000	0.000	0.000	0.000
21	A	81	ILE	0	-0.020	-0.018	21.277	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	82	ALA	0	0.031	0.015	22.597	0.024	0.024	0.000	0.000	0.000	0.000
23	A	83	ILE	0	-0.048	-0.009	19.430	0.038	0.038	0.000	0.000	0.000	0.000
24	A	84	PHE	0	-0.102	-0.054	14.498	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	85	ASP	-1	-0.779	-0.882	19.241	-0.137	-0.137	0.000	0.000	0.000	0.000
26	A	86	GLU	-1	-0.961	-0.987	18.381	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	87	ASP	-1	-0.949	-0.974	21.837	0.053	0.053	0.000	0.000	0.000	0.000
28	A	88	GLY	0	-0.046	-0.016	24.306	0.011	0.011	0.000	0.000	0.000	0.000
29	A	89	GLY	0	-0.038	-0.014	25.717	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	90	GLY	0	-0.045	-0.024	25.690	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	91	ASP	-1	-0.986	-0.995	22.917	-0.208	-0.208	0.000	0.000	0.000	0.000
32	A	92	VAL	0	-0.047	-0.029	17.528	-0.070	-0.070	0.000	0.000	0.000	0.000
33	A	93	ASP	-1	-0.748	-0.862	17.037	0.152	0.152	0.000	0.000	0.000	0.000
34	A	94	PHE	0	-0.067	-0.048	8.621	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	95	GLN	0	-0.041	-0.032	12.733	0.010	0.010	0.000	0.000	0.000	0.000
36	A	96	GLU	-1	-0.704	-0.836	13.669	-0.246	-0.246	0.000	0.000	0.000	0.000
37	A	97	PHE	0	-0.042	-0.027	11.242	-0.331	-0.331	0.000	0.000	0.000	0.000
38	A	98	VAL	0	-0.061	-0.047	8.021	-0.409	-0.409	0.000	0.000	0.000	0.000
39	A	99	SER	0	-0.014	-0.023	10.483	-0.198	-0.198	0.000	0.000	0.000	0.000
40	A	100	GLY	0	0.014	0.012	12.859	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	101	LEU	0	-0.051	-0.035	9.995	-0.269	-0.269	0.000	0.000	0.000	0.000
42	A	102	SER	0	-0.075	-0.030	8.715	-0.486	-0.486	0.000	0.000	0.000	0.000
43	A	103	ALA	0	0.023	0.010	9.681	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	104	PHE	0	-0.025	-0.028	11.685	0.107	0.107	0.000	0.000	0.000	0.000
45	A	105	SER	0	0.050	-0.006	8.991	-0.207	-0.207	0.000	0.000	0.000	0.000
46	A	106	SER	0	-0.078	-0.047	8.201	0.046	0.046	0.000	0.000	0.000	0.000
47	A	107	LYS	1	0.718	0.844	10.013	1.150	1.150	0.000	0.000	0.000	0.000
48	A	108	GLY	0	0.137	0.081	12.744	0.201	0.201	0.000	0.000	0.000	0.000
49	A	109	ASN	0	-0.099	-0.047	11.091	-0.169	-0.169	0.000	0.000	0.000	0.000
50	A	110	LYS	1	0.808	0.878	14.148	0.484	0.484	0.000	0.000	0.000	0.000
51	A	111	GLU	-1	-0.808	-0.911	17.846	-0.354	-0.354	0.000	0.000	0.000	0.000
52	A	112	GLU	-1	-0.871	-0.931	14.879	-0.444	-0.444	0.000	0.000	0.000	0.000
53	A	113	LYS	1	0.792	0.913	15.141	1.365	1.365	0.000	0.000	0.000	0.000
54	A	114	LEU	0	0.041	0.037	18.526	0.004	0.004	0.000	0.000	0.000	0.000
55	A	115	ARG	1	0.878	0.948	20.245	0.257	0.257	0.000	0.000	0.000	0.000
56	A	116	PHE	0	-0.015	-0.014	17.114	0.022	0.022	0.000	0.000	0.000	0.000
57	A	117	ALA	0	0.025	-0.004	20.416	0.013	0.013	0.000	0.000	0.000	0.000
58	A	118	PHE	0	-0.052	-0.009	23.338	0.016	0.016	0.000	0.000	0.000	0.000
59	A	119	LYS	1	0.899	0.952	19.067	0.302	0.302	0.000	0.000	0.000	0.000
60	A	120	VAL	0	-0.018	-0.001	23.486	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	121	TYR	0	-0.062	-0.039	25.732	0.009	0.009	0.000	0.000	0.000	0.000
62	A	122	ASP	-1	-0.797	-0.894	27.347	-0.173	-0.173	0.000	0.000	0.000	0.000
63	A	123	ILE	0	-0.116	-0.066	27.902	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	124	ASP	-1	-0.915	-0.963	29.722	-0.136	-0.136	0.000	0.000	0.000	0.000
65	A	125	ARG	1	0.805	0.911	24.885	0.223	0.223	0.000	0.000	0.000	0.000
66	A	126	ASP	-1	-0.812	-0.893	28.511	-0.084	-0.084	0.000	0.000	0.000	0.000
67	A	127	GLY	0	-0.051	-0.023	28.290	0.023	0.023	0.000	0.000	0.000	0.000
68	A	128	TYR	0	-0.072	-0.053	29.308	0.001	0.001	0.000	0.000	0.000	0.000
69	A	129	ILE	0	-0.032	0.006	29.133	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	130	SER	0	0.013	-0.033	32.677	0.012	0.012	0.000	0.000	0.000	0.000
71	A	131	ASN	0	0.004	-0.011	36.105	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	132	GLY	0	0.035	0.007	38.362	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	133	GLU	-1	-0.732	-0.832	32.810	-0.211	-0.211	0.000	0.000	0.000	0.000
74	A	134	LEU	0	0.050	0.035	33.196	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	135	PHE	0	-0.017	-0.014	34.957	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	136	ILE	0	-0.005	-0.006	34.146	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	137	VAL	0	0.032	0.004	29.685	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	138	LEU	0	-0.007	-0.002	32.272	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	139	LYS	1	0.842	0.918	34.387	0.242	0.242	0.000	0.000	0.000	0.000
80	A	140	MET	0	-0.064	-0.010	31.333	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	141	MET	0	-0.024	-0.004	29.453	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	142	VAL	0	-0.015	0.005	32.637	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	143	GLY	0	0.025	0.013	36.288	0.007	0.007	0.000	0.000	0.000	0.000
84	A	144	ASN	0	-0.041	-0.043	38.259	0.018	0.018	0.000	0.000	0.000	0.000
85	A	145	ASN	0	-0.066	-0.025	37.865	0.019	0.019	0.000	0.000	0.000	0.000
86	A	146	LEU	0	0.007	0.017	39.759	0.008	0.008	0.000	0.000	0.000	0.000
87	A	147	LYS	1	0.922	0.952	42.658	0.209	0.209	0.000	0.000	0.000	0.000
88	A	148	ASP	-1	-0.781	-0.901	43.786	-0.217	-0.217	0.000	0.000	0.000	0.000
89	A	149	VAL	0	0.009	0.000	44.830	0.001	0.001	0.000	0.000	0.000	0.000
90	A	150	GLN	0	-0.017	-0.008	44.888	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	151	LEU	0	0.020	0.014	38.075	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	152	GLN	0	-0.040	-0.035	41.620	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	153	GLN	0	0.023	0.011	43.456	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	154	ILE	0	-0.054	-0.012	39.347	0.006	0.006	0.000	0.000	0.000	0.000
95	A	155	VAL	0	0.018	0.040	38.080	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	156	ASP	-1	-0.795	-0.898	40.206	-0.158	-0.158	0.000	0.000	0.000	0.000
97	A	157	LYS	1	0.818	0.895	42.769	0.191	0.191	0.000	0.000	0.000	0.000
98	A	158	THR	0	0.025	0.001	36.091	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	159	ILE	0	-0.002	0.006	37.282	0.000	0.000	0.000	0.000	0.000	0.000
100	A	160	MET	0	-0.047	-0.027	39.587	0.011	0.011	0.000	0.000	0.000	0.000
101	A	161	GLU	-1	-0.976	-0.989	40.294	-0.177	-0.177	0.000	0.000	0.000	0.000
102	A	162	ALA	0	0.004	0.001	35.696	0.001	0.001	0.000	0.000	0.000	0.000
103	A	163	ASP	-1	-0.810	-0.891	37.178	-0.103	-0.103	0.000	0.000	0.000	0.000
104	A	164	LYS	1	0.735	0.846	35.191	0.151	0.151	0.000	0.000	0.000	0.000
105	A	165	ASP	-1	-0.962	-0.984	37.782	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	166	ARG	1	0.740	0.870	41.010	0.117	0.117	0.000	0.000	0.000	0.000
107	A	167	ASP	-1	-0.858	-0.923	37.818	-0.087	-0.087	0.000	0.000	0.000	0.000
108	A	168	GLY	0	-0.065	-0.030	41.162	0.001	0.001	0.000	0.000	0.000	0.000
109	A	169	LYS	1	0.722	0.856	35.137	0.083	0.083	0.000	0.000	0.000	0.000
110	A	170	ILE	0	0.011	0.013	32.305	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	171	SER	0	0.058	0.002	31.872	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	172	PHE	0	0.000	-0.018	23.182	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	173	GLU	-1	-0.871	-0.942	28.514	-0.119	-0.119	0.000	0.000	0.000	0.000
114	A	174	GLU	-1	-0.700	-0.814	30.151	-0.147	-0.147	0.000	0.000	0.000	0.000
115	A	175	PHE	0	-0.034	-0.018	25.581	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	176	THR	0	-0.065	-0.048	25.635	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	177	GLU	-1	-0.880	-0.947	28.367	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	178	MET	0	-0.057	-0.005	31.748	0.008	0.008	0.000	0.000	0.000	0.000
119	A	179	VAL	0	-0.037	-0.001	27.170	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	180	GLU	-1	-0.751	-0.847	25.246	-0.366	-0.366	0.000	0.000	0.000	0.000
121	A	181	ASN	0	-0.172	-0.105	27.336	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	182	THR	0	-0.068	-0.048	25.149	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	183	ASP	-1	-0.784	-0.880	21.020	-0.633	-0.633	0.000	0.000	0.000	0.000
124	A	184	VAL	0	0.029	0.017	17.309	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	185	SER	-1	-0.792	-0.880	16.727	-1.235	-1.235	0.000	0.000	0.000	0.000
126	A	186	LEU	0	-0.165	-0.076	18.445	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	187	SER	-1	-0.811	-0.892	21.483	-0.796	-0.796	0.000	0.000	0.000	0.000
128	A	188	MET	0	-0.106	-0.040	18.921	-0.122	-0.122	0.000	0.000	0.000	0.000
129	A	189	THR	0	0.032	-0.001	14.974	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	190	LEU	-1	-0.959	-0.953	8.287	-2.683	-2.683	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:GLU)