FMO DATABASE

FMODB ID: 4YM9N

Calculation Name: 6ECS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6ECS

Chain ID: A

ChEMBL ID:

UniProt ID: P0C6J2

Base Structure: X-ray

Registration Date: 2025-10-06

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	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1294073.026148
FMO2-HF: Nuclear repulsion	1236548.862553
FMO2-HF: Total energy	-57524.163595
FMO2-MP2: Total energy	-57692.397689

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.
-28.388	-25.164	1.407	-1.411	-3.222	-0.009

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 : 0.822 / q_NPA : 0.899

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	ILE	0	-0.018	-0.022	2.466	-3.439	-0.298	1.408	-1.406	-3.144	-0.009
4	A	4	ASP	-1	-0.759	-0.863	5.126	-21.476	-21.393	-0.001	-0.005	-0.078	0.000
5	A	5	PRO	0	-0.006	-0.007	8.871	0.466	0.466	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.035	0.006	10.237	2.100	2.100	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.944	0.978	8.028	30.097	30.097	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.960	-0.983	9.831	-21.811	-21.811	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.027	-0.010	11.612	1.402	1.402	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.002	0.007	14.532	0.954	0.954	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.011	0.001	15.057	1.018	1.018	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.011	-0.018	13.899	-1.082	-1.082	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.034	-0.006	11.784	1.670	1.670	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.013	-0.014	14.864	1.652	1.652	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.023	-0.006	17.333	0.840	0.840	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.015	0.015	17.578	0.735	0.735	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.035	-0.023	16.030	0.813	0.813	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.027	-0.004	20.169	0.312	0.312	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.015	0.016	22.926	0.617	0.617	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.011	0.006	24.886	-0.287	-0.287	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.031	-0.007	23.999	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.891	-0.939	26.778	-10.634	-10.634	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.070	-0.027	25.925	0.287	0.287	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.017	-0.008	22.485	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.081	0.053	26.940	0.109	0.109	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.829	-0.904	27.441	-10.644	-10.644	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.000	-0.023	23.356	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.017	0.003	26.989	-0.366	-0.366	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.116	0.068	30.164	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.048	-0.010	24.626	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.006	-0.003	26.040	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.889	-0.932	28.072	-9.453	-9.453	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.031	-0.029	28.716	0.166	0.166	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.033	-0.036	25.772	0.040	0.040	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.047	-0.029	27.565	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.008	-0.014	30.294	0.147	0.147	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.056	-0.015	29.698	0.249	0.249	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.016	-0.026	26.618	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.888	-0.937	27.605	-9.830	-9.830	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.950	-0.957	28.459	-9.147	-9.147	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.852	-0.916	25.845	-10.739	-10.739	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.069	-0.035	22.599	-0.567	-0.567	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.053	-0.039	23.911	-0.385	-0.385	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.052	0.049	26.460	0.173	0.173	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.877	0.930	24.869	10.085	10.085	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.912	-0.954	23.334	-10.570	-10.570	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.033	0.009	17.670	-0.225	-0.225	0.000	0.000	0.000	0.000
48	A	48	CYS	0	0.017	0.036	20.444	-0.240	-0.240	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.006	-0.033	19.767	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.046	0.021	14.752	-0.161	-0.161	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.049	0.022	16.192	-1.042	-1.042	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.083	0.049	18.679	-0.764	-0.764	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.046	-0.025	14.657	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.009	-0.014	14.747	-0.469	-0.469	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.013	0.010	15.971	-0.363	-0.363	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.786	0.871	18.595	13.210	13.210	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.023	-0.013	13.657	-0.478	-0.478	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.028	-0.010	16.643	-0.343	-0.343	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.028	0.012	17.776	0.151	0.151	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.027	0.014	18.421	0.281	0.281	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.058	-0.020	14.833	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.043	0.015	17.671	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.817	-0.886	20.902	-12.065	-12.065	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.853	-0.920	18.929	-13.959	-13.959	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.039	-0.005	18.990	0.266	0.266	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.028	-0.039	21.088	0.652	0.652	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.813	0.886	23.224	13.672	13.672	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.013	0.009	19.742	0.395	0.395	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.017	-0.011	23.475	0.424	0.424	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.032	0.046	25.719	0.499	0.499	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.009	0.020	24.943	0.290	0.290	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.001	-0.003	24.347	0.205	0.205	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.050	-0.062	28.029	0.375	0.375	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.073	-0.039	30.870	0.335	0.335	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.080	-0.028	30.313	0.117	0.117	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.025	-0.011	27.746	0.114	0.114	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.061	-0.014	29.030	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.021	0.009	31.451	0.189	0.189	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.754	-0.881	33.269	-9.290	-9.290	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.005	0.005	34.026	-0.245	-0.245	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.034	0.008	29.455	-0.191	-0.191	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.920	0.943	29.419	9.310	9.310	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.018	-0.012	29.283	-0.317	-0.317	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.004	0.003	28.044	-0.205	-0.205	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.007	0.009	23.992	-0.420	-0.420	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.002	24.974	-0.489	-0.489	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.031	-0.017	26.432	-0.115	-0.115	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.049	0.032	19.561	0.176	0.176	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.009	0.009	21.311	-0.729	-0.729	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.047	-0.040	22.087	-0.537	-0.537	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.890	-0.939	23.906	-12.267	-12.267	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.095	-0.059	18.650	-0.771	-0.771	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.006	-0.013	15.733	-0.882	-0.882	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.040	0.005	19.107	-0.203	-0.203	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.002	0.010	20.996	0.134	0.134	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.885	0.950	15.271	18.925	18.925	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.007	0.006	18.072	-0.488	-0.488	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.824	0.888	19.720	12.392	12.392	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.015	-0.018	18.665	-0.529	-0.529	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.014	-0.006	16.421	0.211	0.211	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.031	0.005	18.482	0.168	0.168	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.079	0.047	21.615	0.029	0.029	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.014	16.656	0.242	0.242	0.000	0.000	0.000	0.000
104	A	104	HIS	1	0.833	0.910	15.305	17.388	17.388	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.061	0.042	20.459	0.295	0.295	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.008	0.009	24.028	0.686	0.686	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.133	-0.065	20.991	0.191	0.191	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.060	-0.016	22.706	0.181	0.181	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.007	0.004	25.090	0.432	0.432	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.001	-0.016	27.234	0.401	0.401	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.039	0.045	25.823	0.147	0.147	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.001	-0.015	17.818	-0.102	-0.102	0.000	0.000	0.000	0.000
113	A	113	HIS	0	-0.002	0.006	22.603	-0.533	-0.533	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.017	-0.002	24.236	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.045	0.024	22.293	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.013	-0.011	19.414	-0.136	-0.136	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.910	-0.954	22.071	-10.617	-10.617	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.007	0.026	25.134	0.072	0.072	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.011	0.005	19.898	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.012	-0.009	21.576	-0.187	-0.187	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.023	-0.022	23.713	0.263	0.263	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.008	-0.006	25.538	0.291	0.291	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.041	0.014	23.653	0.043	0.043	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.048	-0.016	24.552	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.031	0.015	27.449	0.054	0.054	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.067	-0.025	25.224	0.329	0.329	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.889	0.943	20.739	13.851	13.851	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.045	-0.012	27.909	0.194	0.194	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.008	-0.006	31.475	0.136	0.136	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.030	0.002	33.935	0.191	0.191	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.019	-0.015	36.670	0.110	0.110	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.005	0.008	36.291	0.195	0.195	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.841	0.933	31.155	9.713	9.713	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.020	0.009	34.686	0.214	0.214	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.004	0.012	36.415	-0.205	-0.205	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.014	-0.013	37.296	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.030	0.016	31.912	-0.107	-0.107	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.023	-0.014	29.807	0.200	0.200	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.017	-0.010	31.420	-0.146	-0.146	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.019	0.003	26.356	-0.125	-0.125	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.018	-0.002	30.563	0.254	0.254	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.035	-0.012	30.296	-0.339	-0.339	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.050	-0.030	26.804	0.088	0.088	0.000	0.000	0.000	0.000
144	A	144	PRO	-1	-0.895	-0.930	31.366	-9.066	-9.066	0.000	0.000	0.000	0.000

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