FMO DATABASE

FMODB ID: ZLJ7N

Calculation Name: 6MZD-C-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6MZD

Chain ID: C

ChEMBL ID:

UniProt ID: Q12962

Base Structure: ElectronMicroscopy

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	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-581959.286068
FMO2-HF: Nuclear repulsion	543868.353647
FMO2-HF: Total energy	-38090.932422
FMO2-MP2: Total energy	-38198.558136

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:28:MET)

Summations of interaction energy for fragment #1(A:28: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.
-21.343	-17.675	-0.004	-1.404	-2.259	-0.002

Interaction energy analysis for fragmet #1(A:28:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.906 / q_NPA : 0.942

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	30	GLU	-1	-0.800	-0.883	3.542	-39.785	-37.249	-0.013	-1.052	-1.471	-0.002
4	A	31	SER	0	-0.058	-0.027	3.299	10.771	11.703	0.010	-0.342	-0.600	0.000
5	A	32	TYR	0	0.060	0.035	5.339	3.058	3.258	-0.001	-0.010	-0.188	0.000
6	A	33	SER	0	0.016	0.017	7.981	4.207	4.207	0.000	0.000	0.000	0.000
7	A	34	ARG	1	0.940	0.952	6.547	39.142	39.142	0.000	0.000	0.000	0.000
8	A	35	SER	0	-0.097	-0.057	9.273	2.578	2.578	0.000	0.000	0.000	0.000
9	A	36	LEU	0	0.072	0.028	10.997	1.711	1.711	0.000	0.000	0.000	0.000
10	A	37	LEU	0	0.022	0.026	12.757	1.478	1.478	0.000	0.000	0.000	0.000
11	A	38	ARG	1	0.925	0.967	9.223	27.296	27.296	0.000	0.000	0.000	0.000
12	A	39	VAL	0	0.002	0.012	15.058	0.936	0.936	0.000	0.000	0.000	0.000
13	A	40	SER	0	0.018	0.012	17.197	1.021	1.021	0.000	0.000	0.000	0.000
14	A	41	VAL	0	0.012	-0.005	18.417	0.776	0.776	0.000	0.000	0.000	0.000
15	A	42	ALA	0	-0.009	-0.004	19.189	0.774	0.774	0.000	0.000	0.000	0.000
16	A	43	GLN	0	0.029	0.012	20.977	0.351	0.351	0.000	0.000	0.000	0.000
17	A	44	ILE	0	0.040	0.025	22.719	0.606	0.606	0.000	0.000	0.000	0.000
18	A	45	CYS	0	-0.089	-0.057	22.949	0.488	0.488	0.000	0.000	0.000	0.000
19	A	46	GLN	0	-0.015	-0.014	23.216	0.490	0.490	0.000	0.000	0.000	0.000
20	A	47	ALA	0	0.015	0.011	26.873	0.432	0.432	0.000	0.000	0.000	0.000
21	A	48	LEU	0	-0.047	-0.021	27.802	0.385	0.385	0.000	0.000	0.000	0.000
22	A	49	GLY	0	-0.011	0.012	29.686	0.296	0.296	0.000	0.000	0.000	0.000
23	A	50	TRP	0	-0.102	-0.053	26.416	0.176	0.176	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.926	-0.949	26.970	-10.661	-10.661	0.000	0.000	0.000	0.000
25	A	52	SER	0	-0.038	-0.024	24.766	-0.382	-0.382	0.000	0.000	0.000	0.000
26	A	53	VAL	0	0.048	0.006	20.829	0.118	0.118	0.000	0.000	0.000	0.000
27	A	54	GLN	0	-0.025	-0.006	21.492	-0.548	-0.548	0.000	0.000	0.000	0.000
28	A	55	LEU	0	0.050	0.009	15.749	-0.414	-0.414	0.000	0.000	0.000	0.000
29	A	56	SER	0	-0.011	-0.007	16.397	-0.702	-0.702	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.056	0.030	17.444	-0.495	-0.495	0.000	0.000	0.000	0.000
31	A	58	CYS	0	0.065	0.036	17.855	0.024	0.024	0.000	0.000	0.000	0.000
32	A	59	HIS	0	-0.042	-0.015	12.644	-1.225	-1.225	0.000	0.000	0.000	0.000
33	A	60	LEU	0	0.032	0.020	15.184	-0.622	-0.622	0.000	0.000	0.000	0.000
34	A	61	LEU	0	0.039	0.023	17.367	0.078	0.078	0.000	0.000	0.000	0.000
35	A	62	THR	0	-0.023	-0.021	14.062	-0.414	-0.414	0.000	0.000	0.000	0.000
36	A	63	ASP	-1	-0.949	-0.979	12.439	-23.825	-23.825	0.000	0.000	0.000	0.000
37	A	64	VAL	0	-0.047	-0.032	15.024	0.319	0.319	0.000	0.000	0.000	0.000
38	A	65	LEU	0	0.057	0.033	17.324	0.346	0.346	0.000	0.000	0.000	0.000
39	A	66	GLN	0	-0.014	-0.011	11.279	-1.263	-1.263	0.000	0.000	0.000	0.000
40	A	67	ARG	1	0.903	0.945	14.827	18.486	18.486	0.000	0.000	0.000	0.000
41	A	68	TYR	0	0.055	0.035	17.980	0.280	0.280	0.000	0.000	0.000	0.000
42	A	69	LEU	0	0.056	0.026	17.198	0.413	0.413	0.000	0.000	0.000	0.000
43	A	70	GLN	0	-0.044	-0.025	13.772	0.855	0.855	0.000	0.000	0.000	0.000
44	A	71	GLN	0	-0.074	-0.035	19.182	0.560	0.560	0.000	0.000	0.000	0.000
45	A	72	LEU	0	0.088	0.045	22.697	0.368	0.368	0.000	0.000	0.000	0.000
46	A	73	GLY	0	0.016	0.019	21.696	0.416	0.416	0.000	0.000	0.000	0.000
47	A	74	ARG	1	0.895	0.934	17.855	15.893	15.893	0.000	0.000	0.000	0.000
48	A	75	GLY	0	0.013	0.014	23.927	0.397	0.397	0.000	0.000	0.000	0.000
49	A	76	CYS	0	0.023	0.005	25.870	0.438	0.438	0.000	0.000	0.000	0.000
50	A	77	HIS	0	-0.010	0.011	21.733	0.618	0.618	0.000	0.000	0.000	0.000
51	A	78	ARG	1	0.925	0.951	26.194	11.763	11.763	0.000	0.000	0.000	0.000
52	A	79	TYR	0	-0.053	-0.024	29.390	0.276	0.276	0.000	0.000	0.000	0.000
53	A	80	SER	0	0.013	-0.017	29.233	0.221	0.221	0.000	0.000	0.000	0.000
54	A	81	GLU	-1	-0.979	-0.998	27.604	-10.968	-10.968	0.000	0.000	0.000	0.000
55	A	82	LEU	0	-0.076	-0.026	31.952	0.255	0.255	0.000	0.000	0.000	0.000
56	A	83	TYR	0	-0.077	-0.036	34.383	0.510	0.510	0.000	0.000	0.000	0.000
57	A	84	GLY	0	-0.057	-0.029	35.303	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	85	ARG	1	0.890	0.926	34.668	8.346	8.346	0.000	0.000	0.000	0.000
59	A	86	THR	0	0.052	0.018	29.405	0.026	0.026	0.000	0.000	0.000	0.000
60	A	87	ASP	-1	-0.958	-0.966	30.007	-9.973	-9.973	0.000	0.000	0.000	0.000
61	A	88	PRO	0	-0.029	0.000	27.571	0.227	0.227	0.000	0.000	0.000	0.000
62	A	89	ILE	0	0.008	-0.005	30.784	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	90	LEU	0	0.007	-0.016	31.776	-0.171	-0.171	0.000	0.000	0.000	0.000
64	A	91	ASP	-1	-0.882	-0.930	33.671	-8.448	-8.448	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.781	-0.873	32.440	-9.233	-9.233	0.000	0.000	0.000	0.000
66	A	93	VAL	0	-0.035	-0.022	28.350	-0.242	-0.242	0.000	0.000	0.000	0.000
67	A	94	GLY	0	0.024	0.016	30.851	-0.169	-0.169	0.000	0.000	0.000	0.000
68	A	95	GLU	-1	-0.867	-0.923	33.518	-8.363	-8.363	0.000	0.000	0.000	0.000
69	A	96	ALA	0	-0.012	-0.008	29.179	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	97	PHE	0	-0.014	-0.024	26.304	-0.252	-0.252	0.000	0.000	0.000	0.000
71	A	98	GLN	0	-0.021	-0.005	30.912	0.154	0.154	0.000	0.000	0.000	0.000
72	A	99	LEU	0	-0.051	-0.013	31.775	0.119	0.119	0.000	0.000	0.000	0.000
73	A	100	MET	0	-0.114	-0.060	24.948	-0.176	-0.176	0.000	0.000	0.000	0.000
74	A	101	GLY	0	-0.023	0.006	30.306	-0.208	-0.208	0.000	0.000	0.000	0.000
75	A	102	VAL	0	-0.012	-0.011	29.703	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	103	SER	0	-0.042	-0.042	32.986	0.138	0.138	0.000	0.000	0.000	0.000
77	A	104	LEU	0	-0.015	-0.019	33.160	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	105	HIS	0	0.013	0.002	35.618	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.851	-0.902	35.769	-8.551	-8.551	0.000	0.000	0.000	0.000
80	A	107	LEU	0	-0.036	-0.014	30.795	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	108	GLU	-1	-0.940	-0.959	33.807	-8.281	-8.281	0.000	0.000	0.000	0.000
82	A	109	ASP	-1	-0.911	-0.959	36.215	-8.147	-8.147	0.000	0.000	0.000	0.000
83	A	110	TYR	0	-0.028	-0.020	27.055	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	111	ILE	0	0.006	0.001	31.126	-0.237	-0.237	0.000	0.000	0.000	0.000
85	A	112	HIS	0	-0.003	-0.011	32.895	-0.166	-0.166	0.000	0.000	0.000	0.000
86	A	113	ASN	0	-0.095	-0.046	33.403	0.072	0.072	0.000	0.000	0.000	0.000
87	A	114	ILE	0	-0.018	0.001	27.741	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	115	GLU	-1	-0.904	-0.944	29.280	-10.756	-10.756	0.000	0.000	0.000	0.000
89	A	116	PRO	0	-0.091	-0.035	30.941	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	117	VAL	0	-0.062	-0.027	31.312	0.231	0.231	0.000	0.000	0.000	0.000
91	A	118	THR	0	-0.055	-0.039	26.285	-0.169	-0.169	0.000	0.000	0.000	0.000
92	A	119	PHE	0	-0.041	-0.023	26.576	0.068	0.068	0.000	0.000	0.000	0.000
93	A	120	PRO	-1	-0.929	-0.954	21.993	-14.458	-14.458	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:MET)