FMO DATABASE

FMODB ID: N6ZYQ

Calculation Name: 7DR2-A-Other547

Preferred Name:

Target Type:

Ligand 3-letter code: CLA | CL0 | BCR | LMG | LHG | PQN | SF4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7DR2

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1189115.227
FMO2-HF: Nuclear repulsion	1127612.409647
FMO2-HF: Total energy	-61502.817352
FMO2-MP2: Total energy	-61685.085392

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:26:ASP)

Summations of interaction energy for fragment #1(A:26:ASP)

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.
-18.115	-9.826	5.565	-6.202	-7.651	-0.047

Interaction energy analysis for fragmet #1(A:26:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.074 / q_NPA : -0.043

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	28	ALA	0	0.026	0.012	3.411	2.751	5.574	-0.022	-1.393	-1.408	-0.001
4	A	29	GLY	0	0.015	0.012	4.377	1.119	1.322	-0.001	-0.029	-0.172	0.000
5	A	30	LEU	0	-0.049	-0.005	3.049	3.070	3.770	0.018	-0.196	-0.522	-0.001
6	A	31	ILE	0	0.051	0.015	2.093	-20.193	-18.568	4.962	-3.420	-3.167	-0.045
7	A	32	PRO	0	0.067	0.016	2.928	-4.534	-2.790	0.108	-0.709	-1.143	0.005
62	A	87	LEU	0	0.024	0.013	2.763	-2.020	-0.919	0.501	-0.453	-1.149	-0.005
78	A	104	HIS	0	0.056	0.031	4.773	0.084	0.177	-0.001	-0.002	-0.090	0.000
8	A	33	CYS	0	-0.086	-0.032	5.860	1.413	1.413	0.000	0.000	0.000	0.000
9	A	34	SER	0	0.020	0.010	9.230	-0.308	-0.308	0.000	0.000	0.000	0.000
10	A	35	GLN	0	-0.018	-0.004	8.501	-0.305	-0.305	0.000	0.000	0.000	0.000
11	A	36	SER	0	-0.039	-0.003	9.378	-0.301	-0.301	0.000	0.000	0.000	0.000
12	A	37	ASP	-1	-0.731	-0.867	11.131	-0.128	-0.128	0.000	0.000	0.000	0.000
13	A	38	ALA	0	-0.016	-0.011	11.674	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	39	PHE	0	0.008	0.001	12.442	-0.152	-0.152	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.769	-0.869	14.317	0.341	0.341	0.000	0.000	0.000	0.000
16	A	41	ARG	1	0.764	0.869	14.821	0.346	0.346	0.000	0.000	0.000	0.000
17	A	42	ARG	1	0.827	0.915	15.871	0.905	0.905	0.000	0.000	0.000	0.000
18	A	43	LEU	0	0.058	0.044	19.229	0.002	0.002	0.000	0.000	0.000	0.000
19	A	44	LYS	1	1.001	1.009	21.101	0.096	0.096	0.000	0.000	0.000	0.000
20	A	45	ASN	0	-0.001	-0.004	21.570	0.054	0.054	0.000	0.000	0.000	0.000
21	A	46	THR	0	-0.082	-0.045	22.772	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	47	THR	0	0.049	0.010	25.437	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	48	GLN	0	0.015	0.008	27.480	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	49	ARG	1	0.882	0.939	25.431	0.286	0.286	0.000	0.000	0.000	0.000
25	A	50	LEU	0	-0.036	-0.011	28.418	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	51	GLU	-1	-0.789	-0.890	30.171	0.072	0.072	0.000	0.000	0.000	0.000
27	A	52	ASN	0	-0.086	-0.063	32.650	0.011	0.011	0.000	0.000	0.000	0.000
28	A	53	ARG	1	0.883	0.959	33.164	0.150	0.150	0.000	0.000	0.000	0.000
29	A	54	LEU	0	0.026	0.030	35.239	0.001	0.001	0.000	0.000	0.000	0.000
30	A	55	LYS	1	0.919	0.951	35.639	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.899	0.943	39.380	0.023	0.023	0.000	0.000	0.000	0.000
32	A	57	TYR	0	0.019	0.023	39.092	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	58	GLU	-1	-0.841	-0.913	43.062	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	59	PRO	0	-0.015	-0.017	41.945	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.001	0.008	42.605	0.005	0.005	0.000	0.000	0.000	0.000
36	A	61	SER	0	-0.025	-0.009	43.332	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	62	ALA	0	0.055	0.015	42.515	0.003	0.003	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.025	-0.006	40.246	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	64	ALA	0	0.027	0.021	38.682	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.849	-0.913	37.484	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	66	ALA	0	0.011	0.009	36.099	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	67	LEU	0	-0.042	-0.030	33.981	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	68	GLN	0	-0.017	-0.006	32.823	0.001	0.001	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.933	0.956	31.755	0.015	0.015	0.000	0.000	0.000	0.000
45	A	70	GLN	0	-0.012	-0.002	29.339	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	71	ILE	0	0.024	0.012	27.468	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.815	-0.891	26.734	0.083	0.083	0.000	0.000	0.000	0.000
48	A	73	LYS	1	0.898	0.946	26.310	0.122	0.122	0.000	0.000	0.000	0.000
49	A	74	THR	0	-0.137	-0.078	23.303	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	75	GLN	0	0.043	0.025	22.145	0.019	0.019	0.000	0.000	0.000	0.000
51	A	76	GLN	0	0.022	0.003	21.926	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	77	ARG	1	0.900	0.970	19.253	0.379	0.379	0.000	0.000	0.000	0.000
53	A	78	PHE	0	-0.005	-0.017	17.652	-0.092	-0.092	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.803	-0.894	16.940	0.528	0.528	0.000	0.000	0.000	0.000
55	A	80	LYS	1	0.936	0.987	17.641	0.272	0.272	0.000	0.000	0.000	0.000
56	A	81	TYR	0	-0.037	-0.042	13.768	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.819	0.883	12.660	-0.553	-0.553	0.000	0.000	0.000	0.000
58	A	83	ASN	0	0.000	-0.013	12.493	0.525	0.525	0.000	0.000	0.000	0.000
59	A	84	SER	0	-0.041	-0.014	12.282	0.211	0.211	0.000	0.000	0.000	0.000
60	A	85	GLY	0	0.017	0.016	9.024	-0.210	-0.210	0.000	0.000	0.000	0.000
61	A	86	LEU	0	-0.019	0.002	7.338	-0.686	-0.686	0.000	0.000	0.000	0.000
63	A	89	GLY	0	0.056	0.031	6.832	-1.111	-1.111	0.000	0.000	0.000	0.000
64	A	90	ALA	0	0.024	-0.002	8.708	0.755	0.755	0.000	0.000	0.000	0.000
65	A	91	ASP	-1	-0.803	-0.914	11.417	-2.253	-2.253	0.000	0.000	0.000	0.000
66	A	92	GLY	0	-0.003	0.012	11.870	0.375	0.375	0.000	0.000	0.000	0.000
67	A	93	LEU	0	-0.076	-0.053	12.089	0.348	0.348	0.000	0.000	0.000	0.000
68	A	94	PRO	0	0.032	0.010	10.000	-0.560	-0.560	0.000	0.000	0.000	0.000
69	A	95	HIS	1	0.778	0.894	8.299	4.211	4.211	0.000	0.000	0.000	0.000
70	A	96	LEU	0	0.068	0.043	8.606	-0.805	-0.805	0.000	0.000	0.000	0.000
71	A	97	ILE	0	-0.038	-0.021	6.125	-0.564	-0.564	0.000	0.000	0.000	0.000
72	A	98	THR	0	-0.020	-0.012	9.740	0.398	0.398	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.808	-0.886	10.155	-4.277	-4.277	0.000	0.000	0.000	0.000
74	A	100	GLY	0	-0.001	0.002	13.050	0.267	0.267	0.000	0.000	0.000	0.000
75	A	101	ARG	1	0.859	0.917	6.791	5.262	5.262	0.000	0.000	0.000	0.000
76	A	102	TRP	0	0.051	0.000	11.412	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	103	SER	0	-0.055	-0.028	7.280	0.341	0.341	0.000	0.000	0.000	0.000
79	A	105	ALA	0	0.044	0.040	9.827	0.008	0.008	0.000	0.000	0.000	0.000
80	A	106	GLY	0	0.008	0.005	13.222	0.067	0.067	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.867	-0.945	9.742	-3.792	-3.792	0.000	0.000	0.000	0.000
82	A	108	PHE	0	-0.004	-0.007	13.741	0.020	0.020	0.000	0.000	0.000	0.000
83	A	109	THR	0	-0.024	-0.022	15.376	0.198	0.198	0.000	0.000	0.000	0.000
84	A	110	ILE	0	0.034	0.016	17.159	0.120	0.120	0.000	0.000	0.000	0.000
85	A	111	PRO	0	0.007	0.003	17.773	0.088	0.088	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.030	0.023	20.069	0.043	0.043	0.000	0.000	0.000	0.000
87	A	113	LEU	0	-0.011	-0.011	21.450	0.061	0.061	0.000	0.000	0.000	0.000
88	A	114	LEU	0	-0.017	-0.001	23.430	0.058	0.058	0.000	0.000	0.000	0.000
89	A	115	PHE	0	-0.005	-0.003	24.526	0.039	0.039	0.000	0.000	0.000	0.000
90	A	116	LEU	0	0.019	0.005	25.924	0.040	0.040	0.000	0.000	0.000	0.000
91	A	117	TYR	0	-0.003	0.004	27.847	0.036	0.036	0.000	0.000	0.000	0.000
92	A	118	ILE	0	0.033	0.013	28.810	0.033	0.033	0.000	0.000	0.000	0.000
93	A	119	ALA	0	-0.001	0.000	30.000	0.021	0.021	0.000	0.000	0.000	0.000
94	A	120	GLY	0	0.043	0.010	31.844	0.014	0.014	0.000	0.000	0.000	0.000
95	A	121	PHE	0	-0.048	0.002	33.828	0.024	0.024	0.000	0.000	0.000	0.000
96	A	122	ILE	0	0.008	0.006	34.913	0.021	0.021	0.000	0.000	0.000	0.000
97	A	123	GLY	0	0.004	0.006	35.901	0.010	0.010	0.000	0.000	0.000	0.000
98	A	124	TRP	0	0.043	-0.003	37.501	0.008	0.008	0.000	0.000	0.000	0.000
99	A	125	SER	0	0.005	-0.010	39.414	0.025	0.025	0.000	0.000	0.000	0.000
100	A	126	GLY	0	0.009	0.012	40.964	0.013	0.013	0.000	0.000	0.000	0.000
101	A	127	ARG	1	0.881	0.965	41.467	0.251	0.251	0.000	0.000	0.000	0.000
102	A	128	SER	0	-0.038	-0.038	43.324	0.015	0.015	0.000	0.000	0.000	0.000
103	A	129	TYR	0	-0.021	-0.006	45.276	0.014	0.014	0.000	0.000	0.000	0.000
104	A	130	LEU	0	0.044	0.012	45.553	0.009	0.009	0.000	0.000	0.000	0.000
105	A	131	GLN	0	-0.049	-0.022	46.160	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.045	-0.023	49.501	0.009	0.009	0.000	0.000	0.000	0.000
107	A	133	VAL	0	-0.014	-0.011	50.572	0.008	0.008	0.000	0.000	0.000	0.000
108	A	134	ALA	0	0.036	0.025	52.223	0.004	0.004	0.000	0.000	0.000	0.000
109	A	135	ALA	0	-0.055	-0.011	53.722	0.005	0.005	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.081	-0.057	55.596	0.009	0.009	0.000	0.000	0.000	0.000
111	A	137	ASP	-1	-0.965	-0.963	58.152	-0.122	-0.122	0.000	0.000	0.000	0.000
112	A	138	ASN	0	0.077	0.040	59.725	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	139	SER	0	0.031	0.003	53.368	0.000	0.000	0.000	0.000	0.000	0.000
114	A	140	THR	0	-0.058	-0.041	54.648	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	141	GLU	-1	-0.857	-0.930	55.382	-0.152	-0.152	0.000	0.000	0.000	0.000
116	A	142	LYS	1	0.831	0.915	53.619	0.137	0.137	0.000	0.000	0.000	0.000
117	A	143	GLU	-1	-0.925	-0.959	50.178	-0.216	-0.216	0.000	0.000	0.000	0.000
118	A	144	ILE	0	-0.064	-0.014	50.463	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	145	ILE	0	-0.056	-0.024	52.224	0.001	0.001	0.000	0.000	0.000	0.000
120	A	146	ILE	0	0.005	0.000	47.287	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	147	ASP	-1	-0.792	-0.898	50.571	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	148	ILE	0	0.035	0.013	49.886	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	149	PRO	0	-0.021	-0.025	50.729	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	150	VAL	0	0.041	0.030	50.421	0.003	0.003	0.000	0.000	0.000	0.000
125	A	151	ALA	0	0.027	0.024	46.889	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	152	LEU	0	0.002	0.005	45.924	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	153	GLN	0	0.054	0.024	46.684	0.000	0.000	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.048	-0.025	45.669	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	155	VAL	0	0.047	0.021	41.714	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	156	SER	0	-0.091	-0.043	41.978	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	157	LYS	1	0.908	0.944	43.357	0.163	0.163	0.000	0.000	0.000	0.000
132	A	158	GLY	0	0.004	0.011	40.104	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	159	PHE	0	0.008	-0.019	37.286	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	160	VAL	0	-0.011	0.002	37.658	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	161	TRP	0	-0.007	0.014	31.378	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	162	PRO	0	-0.026	-0.018	33.161	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	163	LEU	0	-0.010	0.001	35.250	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.024	0.010	38.245	0.002	0.002	0.000	0.000	0.000	0.000
139	A	165	ALA	0	0.021	0.006	37.277	0.002	0.002	0.000	0.000	0.000	0.000
140	A	166	LEU	0	0.008	0.009	34.817	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	167	GLN	0	0.003	0.015	39.011	0.004	0.004	0.000	0.000	0.000	0.000
142	A	168	GLU	-1	-0.891	-0.929	42.415	-0.184	-0.184	0.000	0.000	0.000	0.000
143	A	169	PHE	0	-0.033	-0.022	39.319	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	170	SER	0	-0.046	-0.039	41.785	0.008	0.008	0.000	0.000	0.000	0.000
145	A	171	SER	0	-0.041	-0.031	43.474	0.009	0.009	0.000	0.000	0.000	0.000
146	A	172	GLY	0	-0.017	-0.010	45.539	0.007	0.007	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.933	0.962	46.704	0.172	0.172	0.000	0.000	0.000	0.000
148	A	174	LEU	0	-0.066	-0.019	39.826	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	175	THR	0	-0.011	-0.012	42.775	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	176	ALA	0	-0.021	-0.012	45.471	0.013	0.013	0.000	0.000	0.000	0.000
151	A	177	ARG	1	0.957	0.978	47.733	0.178	0.178	0.000	0.000	0.000	0.000
152	A	178	ASP	-1	-0.902	-0.953	47.607	-0.264	-0.264	0.000	0.000	0.000	0.000
153	A	179	GLU	-1	-0.957	-0.982	50.407	-0.201	-0.201	0.000	0.000	0.000	0.000
154	A	180	GLU	-1	-0.921	-0.964	52.135	-0.185	-0.185	0.000	0.000	0.000	0.000
155	A	181	ILE	0	-0.074	-0.028	47.581	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	182	THR	0	-0.026	-0.009	50.867	0.003	0.003	0.000	0.000	0.000	0.000
157	A	183	ILE	0	0.019	0.007	50.736	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	184	SER	0	-0.023	-0.002	51.262	0.005	0.005	0.000	0.000	0.000	0.000
159	A	185	PRO	0	-0.031	-0.032	53.299	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	186	ARG	0	0.021	0.026	52.270	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ASP)