FMO DATABASE

FMODB ID: 9Q482

Calculation Name: 7CYB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7CYB

Chain ID: A

ChEMBL ID:

UniProt ID:

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	139
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1377881.500891
FMO2-HF: Nuclear repulsion	1321320.894857
FMO2-HF: Total energy	-56560.606034
FMO2-MP2: Total energy	-56726.287396

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:4:MET)

Summations of interaction energy for fragment #1(A:4: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.
-34.001	-29.941	0.149	-2.269	-1.94	-0.018

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.918

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	6	SER	0	-0.030	-0.015	2.860	-13.822	-9.854	0.150	-2.237	-1.882	-0.018
133	A	136	THR	0	-0.025	-0.035	3.807	-3.371	-3.279	-0.001	-0.032	-0.058	0.000
4	A	7	LEU	0	-0.004	0.019	5.616	3.505	3.505	0.000	0.000	0.000	0.000
5	A	8	PRO	0	-0.008	0.001	9.127	-1.016	-1.016	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.014	0.003	10.097	0.857	0.857	0.000	0.000	0.000	0.000
7	A	10	PRO	0	-0.021	-0.019	12.928	0.259	0.259	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.014	0.011	13.406	-0.240	-0.240	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.978	0.973	15.421	15.184	15.184	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.015	0.004	17.121	-0.563	-0.563	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.033	0.022	19.898	0.384	0.384	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.042	-0.028	21.995	-0.419	-0.419	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.009	0.000	24.593	0.614	0.614	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.024	0.016	24.018	-0.395	-0.395	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.001	-0.013	27.912	0.590	0.590	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.009	-0.012	29.318	-0.374	-0.374	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.029	-0.013	29.354	0.210	0.210	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.036	0.039	25.307	-0.318	-0.318	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.095	-0.049	21.450	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.027	0.034	18.434	-0.486	-0.486	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.032	-0.025	14.400	0.056	0.056	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.021	0.008	13.454	-0.731	-0.731	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.872	0.932	9.464	24.546	24.546	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.048	0.021	7.697	-1.754	-1.754	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.846	0.937	5.254	38.284	38.284	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.018	0.034	8.796	-0.491	-0.491	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.900	0.938	9.233	23.245	23.245	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.029	-0.017	10.407	0.129	0.129	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.048	0.027	13.485	-0.486	-0.486	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.006	-0.029	15.378	0.601	0.601	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.013	0.006	18.482	0.616	0.616	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.060	-0.032	17.721	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.841	-0.889	19.860	-13.118	-13.118	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.049	-0.002	15.575	0.022	0.022	0.000	0.000	0.000	0.000
35	A	38	GLN	0	0.028	-0.009	17.339	0.818	0.818	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.011	0.004	14.313	-1.254	-1.254	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.016	-0.021	16.953	1.096	1.096	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.004	-0.004	17.746	-0.986	-0.986	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.763	-0.838	20.153	-12.963	-12.963	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.042	-0.004	21.545	-0.383	-0.383	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.031	0.011	23.385	0.553	0.553	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.027	-0.042	27.286	0.008	0.008	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.025	0.009	29.424	0.366	0.366	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.080	-0.062	27.510	-0.518	-0.518	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.878	-0.918	27.904	-10.280	-10.280	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.930	-0.952	27.791	-11.027	-11.027	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.937	-0.950	28.808	-9.807	-9.807	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.117	-0.078	29.240	0.338	0.338	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.732	-0.861	30.191	-9.453	-9.453	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.101	-0.038	26.414	-0.334	-0.334	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.025	0.012	29.353	0.254	0.254	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.028	-0.024	24.056	0.107	0.107	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.054	-0.018	24.392	-0.391	-0.391	0.000	0.000	0.000	0.000
54	A	57	PHE	0	0.027	0.005	19.290	0.330	0.330	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.881	0.927	21.223	12.385	12.385	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.007	0.010	18.299	0.636	0.636	0.000	0.000	0.000	0.000
57	A	60	HIS	0	0.002	-0.003	20.123	-0.431	-0.431	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.008	-0.007	14.626	0.302	0.302	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.013	0.009	19.549	0.217	0.217	0.000	0.000	0.000	0.000
60	A	63	HIS	0	-0.093	-0.043	22.040	0.965	0.965	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.901	0.949	23.912	12.046	12.046	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.008	0.005	22.004	-0.671	-0.671	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.025	-0.009	24.551	0.594	0.594	0.000	0.000	0.000	0.000
64	A	67	MET	0	-0.019	0.005	25.465	-0.654	-0.654	0.000	0.000	0.000	0.000
65	A	68	ASN	0	0.008	-0.004	27.740	0.590	0.590	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.003	-0.023	29.472	-0.285	-0.285	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.036	-0.001	29.895	0.130	0.130	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.754	-0.850	32.273	-8.845	-8.845	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.032	-0.033	35.758	0.224	0.224	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.039	0.030	34.151	0.150	0.150	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.063	-0.031	35.076	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	75	TRP	0	-0.009	-0.007	27.230	-0.152	-0.152	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.855	0.927	33.814	8.695	8.695	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.026	0.021	34.819	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.919	-0.957	30.060	-10.713	-10.713	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.808	-0.864	30.987	-9.507	-9.507	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.873	0.932	29.237	9.834	9.834	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.018	0.011	25.726	0.275	0.275	0.000	0.000	0.000	0.000
79	A	82	HIS	0	0.003	-0.008	27.488	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.050	0.017	22.726	-0.151	-0.151	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.048	0.015	21.098	0.237	0.237	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.011	0.027	20.642	-0.317	-0.317	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.014	-0.024	15.678	-0.835	-0.835	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.920	-0.961	15.425	-17.053	-17.053	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.826	-0.924	15.015	-19.519	-19.519	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.006	0.008	12.037	-0.267	-0.267	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.836	-0.917	10.563	-30.097	-30.097	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.109	-0.055	7.643	-0.802	-0.802	0.000	0.000	0.000	0.000
89	A	92	PHE	0	0.011	-0.005	9.696	2.456	2.456	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.788	-0.881	11.374	-22.654	-22.654	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.007	0.007	13.855	1.376	1.376	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.794	0.867	16.520	16.376	16.376	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.034	0.021	19.265	0.510	0.510	0.000	0.000	0.000	0.000
94	A	97	TYR	0	0.023	0.009	22.203	-0.291	-0.291	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.014	0.013	25.022	0.312	0.312	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.823	0.905	27.609	11.177	11.177	0.000	0.000	0.000	0.000
97	A	100	HIS	0	0.036	0.011	31.348	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.011	0.005	34.691	0.116	0.116	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.880	-0.938	30.996	-9.740	-9.740	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.018	0.004	26.284	-0.299	-0.299	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.798	-0.876	26.854	-11.022	-11.022	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.001	-0.002	22.052	-0.577	-0.577	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.791	0.891	20.953	12.794	12.794	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.040	0.012	17.400	-0.715	-0.715	0.000	0.000	0.000	0.000
105	A	108	ASN	0	0.011	0.007	15.275	-0.188	-0.188	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.008	0.008	17.759	0.448	0.448	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.015	0.001	20.473	1.214	1.214	0.000	0.000	0.000	0.000
108	A	111	TYR	0	0.019	-0.009	22.915	-0.521	-0.521	0.000	0.000	0.000	0.000
109	A	112	ILE	0	-0.066	-0.027	22.382	0.147	0.147	0.000	0.000	0.000	0.000
110	A	113	TYR	0	-0.022	-0.060	25.759	0.326	0.326	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.075	0.056	27.671	-0.343	-0.343	0.000	0.000	0.000	0.000
112	A	115	PHE	0	-0.019	-0.015	28.579	0.229	0.229	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.044	0.015	30.376	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	117	HIS	0	-0.066	-0.049	30.050	-0.143	-0.143	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.764	0.862	33.292	9.861	9.861	0.000	0.000	0.000	0.000
116	A	119	HIS	0	-0.014	-0.016	33.102	0.252	0.252	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.002	-0.001	33.409	-0.232	-0.232	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.053	0.025	29.394	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.011	0.020	30.251	-0.282	-0.282	0.000	0.000	0.000	0.000
120	A	123	TYR	0	0.015	0.003	32.602	0.046	0.046	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.017	0.003	25.980	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.794	0.895	28.001	10.465	10.465	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.020	0.008	22.895	-0.593	-0.593	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.023	0.008	19.567	0.219	0.219	0.000	0.000	0.000	0.000
125	A	128	GLN	0	0.043	0.006	19.213	-0.473	-0.473	0.000	0.000	0.000	0.000
126	A	129	VAL	0	-0.033	-0.013	14.394	0.238	0.238	0.000	0.000	0.000	0.000
127	A	130	TRP	0	-0.063	-0.056	15.093	-1.210	-1.210	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.915	0.958	16.054	14.822	14.822	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.833	-0.891	13.728	-19.370	-19.370	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.002	-0.012	10.567	-0.562	-0.562	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.058	-0.021	5.260	-1.342	-1.342	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.022	0.016	7.321	-1.305	-1.305	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.028	-0.019	6.391	1.500	1.500	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.015	0.012	9.899	0.619	0.619	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.062	-0.015	13.555	0.405	0.405	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.035	0.006	16.190	0.319	0.319	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.025	-0.007	16.612	-0.506	-0.506	0.000	0.000	0.000	0.000
139	A	142	ASN	-1	-0.856	-0.929	22.009	-12.026	-12.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)