FMO DATABASE

FMODB ID: 8627Y

Calculation Name: 4ZWQ-E-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZWQ

Chain ID: E

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	135
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1067123.468302
FMO2-HF: Nuclear repulsion	1011526.541934
FMO2-HF: Total energy	-55596.926367
FMO2-MP2: Total energy	-55756.454013

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(E:1:MET)

Summations of interaction energy for fragment #1(E: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.
-59.445	-50.17	8.121	-5.391	-12.004	-0.048

Interaction energy analysis for fragmet #1(E:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.902

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	E	3	LEU	0	0.055	0.032	3.858	1.554	3.325	-0.009	-0.823	-0.938	-0.003
6	E	6	LEU	0	-0.041	-0.017	2.734	0.881	1.998	0.646	-0.341	-1.421	-0.001
38	E	38	LYS	1	0.807	0.918	3.105	28.583	29.223	0.044	-0.121	-0.562	0.000
39	E	39	HIS	0	0.006	-0.001	3.789	-3.482	-3.080	0.002	-0.159	-0.245	-0.001
41	E	41	SER	0	-0.031	-0.032	2.797	0.045	0.446	0.153	-0.121	-0.433	-0.001
42	E	42	ILE	0	-0.009	-0.009	2.735	-3.474	-2.567	1.534	-0.429	-2.013	-0.002
43	E	43	LYS	1	0.962	0.984	4.815	20.619	20.653	-0.001	-0.012	-0.022	0.000
102	E	102	TYR	0	0.007	0.019	4.364	-2.717	-2.547	-0.001	-0.028	-0.141	0.000
103	E	103	TRP	0	0.020	-0.024	2.501	-21.316	-17.763	3.877	-2.782	-4.648	-0.036
106	E	106	LEU	0	-0.053	-0.021	2.428	-1.936	-1.656	1.876	-0.575	-1.581	-0.004
4	E	4	GLU	-1	-0.784	-0.891	5.844	-32.220	-32.220	0.000	0.000	0.000	0.000
5	E	5	ASP	-1	-0.800	-0.892	5.698	-34.510	-34.510	0.000	0.000	0.000	0.000
7	E	7	GLN	0	0.006	-0.004	6.267	3.702	3.702	0.000	0.000	0.000	0.000
8	E	8	GLU	-1	-0.914	-0.952	9.561	-21.020	-21.020	0.000	0.000	0.000	0.000
9	E	9	GLU	-1	-0.823	-0.891	7.382	-28.390	-28.390	0.000	0.000	0.000	0.000
10	E	10	LEU	0	0.031	0.014	9.979	1.848	1.848	0.000	0.000	0.000	0.000
11	E	11	LYS	1	0.946	0.971	11.803	18.222	18.222	0.000	0.000	0.000	0.000
12	E	12	LYS	1	0.838	0.917	13.171	21.687	21.687	0.000	0.000	0.000	0.000
13	E	13	ASP	-1	-0.775	-0.859	12.078	-20.105	-20.105	0.000	0.000	0.000	0.000
14	E	14	VAL	0	-0.023	-0.023	15.546	0.858	0.858	0.000	0.000	0.000	0.000
15	E	15	PHE	0	-0.015	0.008	17.888	0.844	0.844	0.000	0.000	0.000	0.000
16	E	16	ILE	0	0.007	0.000	20.591	-0.124	-0.124	0.000	0.000	0.000	0.000
17	E	17	ASP	-1	-0.793	-0.888	23.684	-10.408	-10.408	0.000	0.000	0.000	0.000
18	E	18	SER	0	0.005	-0.011	25.798	0.298	0.298	0.000	0.000	0.000	0.000
19	E	19	THR	0	-0.079	-0.053	29.109	0.426	0.426	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.900	0.953	25.950	10.663	10.663	0.000	0.000	0.000	0.000
21	E	21	LEU	0	0.057	0.032	26.917	-0.272	-0.272	0.000	0.000	0.000	0.000
22	E	22	GLN	0	0.023	0.008	27.017	-0.243	-0.243	0.000	0.000	0.000	0.000
23	E	23	TYR	0	0.007	0.005	20.505	-0.100	-0.100	0.000	0.000	0.000	0.000
24	E	24	GLU	-1	-0.738	-0.846	21.597	-13.523	-13.523	0.000	0.000	0.000	0.000
25	E	25	ALA	0	0.008	0.011	21.989	-0.481	-0.481	0.000	0.000	0.000	0.000
26	E	26	ALA	0	-0.007	-0.005	22.153	-0.292	-0.292	0.000	0.000	0.000	0.000
27	E	27	ASN	0	-0.034	-0.035	18.080	-0.927	-0.927	0.000	0.000	0.000	0.000
28	E	28	ASN	0	-0.003	-0.003	17.565	-0.890	-0.890	0.000	0.000	0.000	0.000
29	E	29	VAL	0	0.009	0.009	17.016	-0.612	-0.612	0.000	0.000	0.000	0.000
30	E	30	MET	0	0.009	0.006	15.150	-0.513	-0.513	0.000	0.000	0.000	0.000
31	E	31	LEU	0	0.000	0.008	13.192	-1.269	-1.269	0.000	0.000	0.000	0.000
32	E	32	TYR	0	0.014	0.007	12.038	-1.276	-1.276	0.000	0.000	0.000	0.000
33	E	33	SER	0	-0.003	-0.005	11.731	-1.309	-1.309	0.000	0.000	0.000	0.000
34	E	34	LYS	1	0.787	0.870	8.518	21.205	21.205	0.000	0.000	0.000	0.000
35	E	35	TRP	0	-0.002	-0.038	6.781	-3.454	-3.454	0.000	0.000	0.000	0.000
36	E	36	LEU	0	0.004	0.015	7.444	-1.438	-1.438	0.000	0.000	0.000	0.000
37	E	37	ASN	0	0.012	0.002	7.181	-0.097	-0.097	0.000	0.000	0.000	0.000
40	E	40	SER	0	-0.020	-0.021	6.572	-0.615	-0.615	0.000	0.000	0.000	0.000
44	E	44	LYS	1	0.943	0.985	6.841	25.546	25.546	0.000	0.000	0.000	0.000
45	E	45	GLU	-1	-0.783	-0.860	5.313	-35.705	-35.705	0.000	0.000	0.000	0.000
46	E	46	MET	0	-0.011	0.009	7.445	1.974	1.974	0.000	0.000	0.000	0.000
47	E	47	LEU	0	0.020	0.016	9.858	1.716	1.716	0.000	0.000	0.000	0.000
48	E	48	ARG	1	0.772	0.852	8.591	31.923	31.923	0.000	0.000	0.000	0.000
49	E	49	ILE	0	-0.008	-0.004	7.356	1.563	1.563	0.000	0.000	0.000	0.000
50	E	50	GLU	-1	-0.833	-0.920	11.967	-15.761	-15.761	0.000	0.000	0.000	0.000
51	E	51	ALA	0	-0.009	0.000	14.923	1.464	1.464	0.000	0.000	0.000	0.000
52	E	52	GLN	0	0.007	0.003	12.661	-0.681	-0.681	0.000	0.000	0.000	0.000
53	E	53	LYS	1	0.874	0.927	15.572	18.176	18.176	0.000	0.000	0.000	0.000
54	E	54	LYS	1	0.823	0.907	17.247	16.872	16.872	0.000	0.000	0.000	0.000
55	E	55	VAL	0	0.001	0.002	19.804	0.793	0.793	0.000	0.000	0.000	0.000
56	E	56	ALA	0	0.021	0.010	18.975	0.643	0.643	0.000	0.000	0.000	0.000
57	E	57	LEU	0	-0.006	-0.011	20.859	0.575	0.575	0.000	0.000	0.000	0.000
58	E	58	LYS	1	0.790	0.899	22.925	11.302	11.302	0.000	0.000	0.000	0.000
59	E	59	ALA	0	0.037	0.023	23.980	0.451	0.451	0.000	0.000	0.000	0.000
60	E	60	ARG	1	0.816	0.887	22.984	12.719	12.719	0.000	0.000	0.000	0.000
61	E	61	LEU	0	-0.008	0.005	26.039	0.467	0.467	0.000	0.000	0.000	0.000
62	E	62	ASP	-1	-0.822	-0.891	28.490	-10.021	-10.021	0.000	0.000	0.000	0.000
63	E	63	TYR	0	0.002	0.007	28.132	0.490	0.490	0.000	0.000	0.000	0.000
64	E	64	TYR	0	-0.015	-0.049	26.132	0.450	0.450	0.000	0.000	0.000	0.000
65	E	65	SER	0	-0.108	-0.073	31.564	0.413	0.413	0.000	0.000	0.000	0.000
66	E	66	GLY	0	0.017	0.001	34.021	0.276	0.276	0.000	0.000	0.000	0.000
67	E	67	ARG	1	0.827	0.920	33.438	9.345	9.345	0.000	0.000	0.000	0.000
68	E	68	GLY	0	0.003	0.018	33.084	0.131	0.131	0.000	0.000	0.000	0.000
69	E	69	ASP	-1	-0.875	-0.940	26.573	-12.094	-12.094	0.000	0.000	0.000	0.000
70	E	70	GLY	0	-0.016	-0.011	29.684	-0.131	-0.131	0.000	0.000	0.000	0.000
71	E	71	ASP	-1	-0.953	-0.974	30.462	-8.907	-8.907	0.000	0.000	0.000	0.000
72	E	72	GLU	-1	-0.865	-0.906	28.316	-11.172	-11.172	0.000	0.000	0.000	0.000
73	E	73	PHE	0	0.010	-0.026	32.060	-0.008	-0.008	0.000	0.000	0.000	0.000
74	E	74	SER	0	-0.016	0.018	31.852	0.183	0.183	0.000	0.000	0.000	0.000
75	E	75	MET	0	-0.009	-0.018	33.753	0.309	0.309	0.000	0.000	0.000	0.000
76	E	76	ASP	-1	-0.874	-0.931	33.468	-9.178	-9.178	0.000	0.000	0.000	0.000
77	E	77	ARG	1	0.841	0.923	36.514	7.849	7.849	0.000	0.000	0.000	0.000
78	E	78	TYR	0	0.021	0.019	32.227	0.102	0.102	0.000	0.000	0.000	0.000
79	E	79	GLU	-1	-0.889	-0.948	35.761	-7.799	-7.799	0.000	0.000	0.000	0.000
80	E	80	LYS	1	0.911	0.940	34.797	8.059	8.059	0.000	0.000	0.000	0.000
81	E	81	SER	0	-0.019	-0.018	33.663	-0.222	-0.222	0.000	0.000	0.000	0.000
82	E	82	GLU	-1	-0.846	-0.911	33.087	-8.993	-8.993	0.000	0.000	0.000	0.000
83	E	83	MET	0	-0.009	0.003	30.204	-0.524	-0.524	0.000	0.000	0.000	0.000
84	E	84	LYS	1	0.956	0.981	27.368	10.635	10.635	0.000	0.000	0.000	0.000
85	E	85	THR	0	0.003	0.005	26.652	-0.569	-0.569	0.000	0.000	0.000	0.000
86	E	86	VAL	0	0.025	0.021	26.741	-0.447	-0.447	0.000	0.000	0.000	0.000
87	E	87	LEU	0	0.005	-0.009	24.530	-0.410	-0.410	0.000	0.000	0.000	0.000
88	E	88	SER	0	-0.093	-0.058	22.406	-0.763	-0.763	0.000	0.000	0.000	0.000
89	E	89	ALA	0	-0.015	-0.004	21.887	-0.645	-0.645	0.000	0.000	0.000	0.000
90	E	90	ASP	-1	-0.757	-0.855	22.500	-13.624	-13.624	0.000	0.000	0.000	0.000
91	E	91	LYS	1	0.887	0.929	20.341	13.394	13.394	0.000	0.000	0.000	0.000
92	E	92	ASP	-1	-0.860	-0.920	18.508	-16.119	-16.119	0.000	0.000	0.000	0.000
93	E	93	VAL	0	-0.010	-0.012	17.437	-1.258	-1.258	0.000	0.000	0.000	0.000
94	E	94	LEU	0	0.037	0.031	17.185	-1.190	-1.190	0.000	0.000	0.000	0.000
95	E	95	LYS	1	0.954	0.993	13.227	20.709	20.709	0.000	0.000	0.000	0.000
96	E	96	VAL	0	-0.031	-0.021	12.903	-2.231	-2.231	0.000	0.000	0.000	0.000
97	E	97	ASP	-1	-0.791	-0.885	12.509	-20.467	-20.467	0.000	0.000	0.000	0.000
98	E	98	THR	0	0.009	-0.003	11.614	-0.868	-0.868	0.000	0.000	0.000	0.000
99	E	99	SER	0	-0.042	-0.016	8.266	-3.678	-3.678	0.000	0.000	0.000	0.000
100	E	100	LEU	0	-0.014	-0.012	8.482	-3.083	-3.083	0.000	0.000	0.000	0.000
101	E	101	GLN	0	-0.008	-0.017	10.236	-0.906	-0.906	0.000	0.000	0.000	0.000
104	E	104	GLY	0	0.048	0.009	6.455	0.823	0.823	0.000	0.000	0.000	0.000
105	E	105	ILE	0	0.055	0.032	8.913	0.746	0.746	0.000	0.000	0.000	0.000
107	E	107	LEU	0	-0.012	0.005	6.341	1.088	1.088	0.000	0.000	0.000	0.000
108	E	108	ASP	-1	-0.875	-0.924	8.329	-19.180	-19.180	0.000	0.000	0.000	0.000
109	E	109	PHE	0	-0.044	-0.023	7.534	1.263	1.263	0.000	0.000	0.000	0.000
110	E	110	CYS	0	-0.049	-0.036	6.035	0.549	0.549	0.000	0.000	0.000	0.000
111	E	111	SER	0	-0.019	-0.017	8.769	1.560	1.560	0.000	0.000	0.000	0.000
112	E	112	GLY	0	0.054	0.030	12.140	1.113	1.113	0.000	0.000	0.000	0.000
113	E	113	ALA	0	-0.021	-0.010	10.393	0.991	0.991	0.000	0.000	0.000	0.000
114	E	114	LEU	0	-0.030	-0.012	10.523	0.978	0.978	0.000	0.000	0.000	0.000
115	E	115	ASP	-1	-0.879	-0.938	13.467	-13.972	-13.972	0.000	0.000	0.000	0.000
116	E	116	ALA	0	-0.016	0.013	15.435	0.892	0.892	0.000	0.000	0.000	0.000
117	E	117	ILE	0	-0.006	-0.001	12.852	0.733	0.733	0.000	0.000	0.000	0.000
118	E	118	LYS	1	0.934	0.971	16.854	13.754	13.754	0.000	0.000	0.000	0.000
119	E	119	SER	0	-0.039	-0.030	18.868	0.662	0.662	0.000	0.000	0.000	0.000
120	E	120	ARG	1	0.824	0.895	18.749	14.294	14.294	0.000	0.000	0.000	0.000
121	E	121	GLY	0	0.015	0.006	21.048	0.427	0.427	0.000	0.000	0.000	0.000
122	E	122	PHE	0	-0.040	-0.022	22.765	0.459	0.459	0.000	0.000	0.000	0.000
123	E	123	ALA	0	0.040	0.027	24.282	0.385	0.385	0.000	0.000	0.000	0.000
124	E	124	ILE	0	-0.016	-0.017	22.442	0.364	0.364	0.000	0.000	0.000	0.000
125	E	125	LYS	1	0.788	0.877	26.510	9.153	9.153	0.000	0.000	0.000	0.000
126	E	126	HIS	0	0.020	-0.005	28.715	0.131	0.131	0.000	0.000	0.000	0.000
127	E	127	ILE	0	0.026	0.019	27.644	0.280	0.280	0.000	0.000	0.000	0.000
128	E	128	GLN	0	-0.029	-0.019	31.164	0.131	0.131	0.000	0.000	0.000	0.000
129	E	129	ASP	-1	-0.820	-0.892	33.042	-8.427	-8.427	0.000	0.000	0.000	0.000
130	E	130	MET	0	-0.020	-0.014	33.008	0.158	0.158	0.000	0.000	0.000	0.000
131	E	131	ARG	1	0.897	0.945	32.245	9.152	9.152	0.000	0.000	0.000	0.000
132	E	132	ALA	0	-0.042	-0.016	37.339	0.156	0.156	0.000	0.000	0.000	0.000
133	E	133	PHE	0	-0.066	-0.022	39.354	0.203	0.203	0.000	0.000	0.000	0.000
134	E	134	GLU	-1	-0.974	-0.994	39.719	-7.355	-7.355	0.000	0.000	0.000	0.000
135	E	135	ALA	-1	-0.989	-0.965	42.507	-6.453	-6.453	0.000	0.000	0.000	0.000

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