FMO DATABASE

FMODB ID: 3G3KL

Calculation Name: 4ZM8-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZM8

Chain ID: D

ChEMBL ID:

UniProt ID: Q8MVB6

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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-626243.026977
FMO2-HF: Nuclear repulsion	583625.793669
FMO2-HF: Total energy	-42617.233307
FMO2-MP2: Total energy	-42739.901971

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(D:4:PHE)

Summations of interaction energy for fragment #1(D:4:PHE)

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.
-92.555	-86.403	12.911	-6.63	-12.435	-0.072

Interaction energy analysis for fragmet #1(D:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.889

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	D	6	GLY	0	0.015	0.030	2.602	4.654	8.689	4.916	-3.622	-5.330	0.013
4	D	7	TYR	0	0.029	0.004	2.794	-4.544	-5.656	0.817	2.161	-1.866	-0.010
5	D	8	SER	0	-0.049	-0.026	2.424	-3.933	-2.225	0.492	-0.811	-1.390	-0.008
6	D	9	GLU	-1	-0.791	-0.875	4.428	-17.856	-17.797	-0.001	-0.017	-0.041	0.000
50	D	53	VAL	0	-0.026	-0.013	4.179	4.095	4.363	-0.001	-0.027	-0.240	0.000
97	D	101	GLN	0	-0.066	-0.027	1.886	-44.567	-43.373	6.688	-4.314	-3.568	-0.067
7	D	10	ARG	1	0.864	0.933	5.910	29.031	29.031	0.000	0.000	0.000	0.000
8	D	11	ALA	0	0.069	0.035	10.915	1.123	1.123	0.000	0.000	0.000	0.000
9	D	12	ASN	0	0.038	0.029	13.909	0.749	0.749	0.000	0.000	0.000	0.000
10	D	13	HIS	1	0.791	0.877	14.223	15.711	15.711	0.000	0.000	0.000	0.000
11	D	14	GLN	0	0.078	0.024	16.101	-0.292	-0.292	0.000	0.000	0.000	0.000
12	D	15	ALA	0	-0.018	-0.004	18.738	0.435	0.435	0.000	0.000	0.000	0.000
13	D	16	ASN	0	-0.004	0.000	15.354	0.700	0.700	0.000	0.000	0.000	0.000
14	D	17	PRO	0	0.052	0.025	18.846	-0.181	-0.181	0.000	0.000	0.000	0.000
15	D	18	GLU	-1	-0.833	-0.908	17.085	-15.238	-15.238	0.000	0.000	0.000	0.000
16	D	19	PHE	0	-0.039	-0.029	12.290	-0.429	-0.429	0.000	0.000	0.000	0.000
17	D	20	LEU	0	0.023	0.017	17.268	0.147	0.147	0.000	0.000	0.000	0.000
18	D	21	ASN	0	-0.005	-0.004	20.829	0.896	0.896	0.000	0.000	0.000	0.000
19	D	22	LEU	0	0.005	0.003	15.434	0.277	0.277	0.000	0.000	0.000	0.000
20	D	23	ALA	0	0.011	0.017	19.083	0.194	0.194	0.000	0.000	0.000	0.000
21	D	24	HIS	0	0.007	-0.003	20.288	0.778	0.778	0.000	0.000	0.000	0.000
22	D	25	TYR	0	0.001	0.026	20.913	0.531	0.531	0.000	0.000	0.000	0.000
23	D	26	ALA	0	0.015	0.014	19.839	0.338	0.338	0.000	0.000	0.000	0.000
24	D	27	THR	0	-0.015	-0.015	21.993	0.334	0.334	0.000	0.000	0.000	0.000
25	D	28	SER	0	-0.018	-0.007	24.580	0.422	0.422	0.000	0.000	0.000	0.000
26	D	29	THR	0	-0.022	-0.027	24.756	0.439	0.439	0.000	0.000	0.000	0.000
27	D	30	TRP	0	0.008	0.010	24.106	0.291	0.291	0.000	0.000	0.000	0.000
28	D	31	SER	0	-0.006	-0.016	26.204	0.461	0.461	0.000	0.000	0.000	0.000
29	D	32	ALA	0	0.001	-0.005	29.225	0.331	0.331	0.000	0.000	0.000	0.000
30	D	33	GLN	0	-0.054	-0.022	26.512	0.052	0.052	0.000	0.000	0.000	0.000
31	D	34	GLN	0	-0.078	-0.033	28.252	0.224	0.224	0.000	0.000	0.000	0.000
32	D	35	PRO	0	-0.002	0.002	32.159	0.241	0.241	0.000	0.000	0.000	0.000
33	D	36	GLY	0	-0.012	-0.013	35.346	-0.048	-0.048	0.000	0.000	0.000	0.000
34	D	37	LYS	1	0.814	0.910	30.524	9.371	9.371	0.000	0.000	0.000	0.000
35	D	38	THR	0	-0.022	-0.016	36.407	0.135	0.135	0.000	0.000	0.000	0.000
36	D	39	HIS	0	-0.012	-0.009	35.622	0.041	0.041	0.000	0.000	0.000	0.000
37	D	40	PHE	0	-0.011	0.004	30.727	-0.087	-0.087	0.000	0.000	0.000	0.000
38	D	41	ASP	-1	-0.803	-0.889	28.308	-9.527	-9.527	0.000	0.000	0.000	0.000
39	D	42	THR	0	0.001	-0.029	27.490	-0.301	-0.301	0.000	0.000	0.000	0.000
40	D	43	VAL	0	-0.042	-0.014	22.520	-0.027	-0.027	0.000	0.000	0.000	0.000
41	D	44	ALA	0	-0.001	0.010	25.331	0.188	0.188	0.000	0.000	0.000	0.000
42	D	45	GLU	-1	-0.893	-0.962	21.995	-11.308	-11.308	0.000	0.000	0.000	0.000
43	D	46	VAL	0	-0.018	-0.001	17.359	-0.301	-0.301	0.000	0.000	0.000	0.000
44	D	47	VAL	0	0.028	0.031	18.279	-0.388	-0.388	0.000	0.000	0.000	0.000
45	D	48	LYS	1	0.842	0.896	11.556	17.818	17.818	0.000	0.000	0.000	0.000
46	D	49	VAL	0	-0.002	0.003	11.478	0.168	0.168	0.000	0.000	0.000	0.000
47	D	50	GLU	-1	-0.919	-0.963	7.704	-22.988	-22.988	0.000	0.000	0.000	0.000
48	D	51	THR	0	-0.063	-0.037	6.844	0.307	0.307	0.000	0.000	0.000	0.000
49	D	52	GLN	0	0.027	0.003	4.834	-0.324	-0.324	0.000	0.000	0.000	0.000
51	D	54	VAL	0	0.008	0.009	5.477	-6.390	-6.390	0.000	0.000	0.000	0.000
52	D	55	ALA	0	0.018	0.003	6.694	3.251	3.251	0.000	0.000	0.000	0.000
53	D	56	GLY	0	0.014	-0.003	7.595	-3.518	-3.518	0.000	0.000	0.000	0.000
54	D	57	THR	0	-0.033	0.003	10.333	1.787	1.787	0.000	0.000	0.000	0.000
55	D	58	ASN	0	0.001	-0.003	14.064	-0.399	-0.399	0.000	0.000	0.000	0.000
56	D	59	TYR	0	0.027	0.006	15.134	1.133	1.133	0.000	0.000	0.000	0.000
57	D	60	ARG	1	0.946	0.974	19.437	12.572	12.572	0.000	0.000	0.000	0.000
58	D	61	LEU	0	-0.041	-0.012	22.174	0.282	0.282	0.000	0.000	0.000	0.000
59	D	62	THR	0	0.014	0.005	25.079	0.085	0.085	0.000	0.000	0.000	0.000
60	D	63	LEU	0	-0.034	-0.017	25.920	-0.005	-0.005	0.000	0.000	0.000	0.000
61	D	64	LYS	1	0.946	0.978	30.251	8.886	8.886	0.000	0.000	0.000	0.000
62	D	65	VAL	0	-0.005	-0.005	30.287	-0.211	-0.211	0.000	0.000	0.000	0.000
63	D	66	ALA	0	0.034	0.020	33.023	0.279	0.279	0.000	0.000	0.000	0.000
64	D	67	GLU	-1	-0.862	-0.924	33.948	-8.572	-8.572	0.000	0.000	0.000	0.000
65	D	68	SER	0	-0.004	0.010	32.689	0.086	0.086	0.000	0.000	0.000	0.000
66	D	69	THR	0	0.015	-0.002	34.820	0.136	0.136	0.000	0.000	0.000	0.000
67	D	70	CYS	0	-0.155	-0.040	30.508	0.386	0.386	0.000	0.000	0.000	0.000
68	D	71	GLU	-1	-0.829	-0.911	34.313	-8.573	-8.573	0.000	0.000	0.000	0.000
69	D	72	LEU	0	0.002	0.002	29.620	-0.314	-0.314	0.000	0.000	0.000	0.000
70	D	73	THR	0	-0.049	-0.013	30.317	-0.275	-0.275	0.000	0.000	0.000	0.000
71	D	74	SER	0	-0.059	-0.043	30.796	0.205	0.205	0.000	0.000	0.000	0.000
72	D	75	THR	0	0.001	-0.007	25.812	-0.275	-0.275	0.000	0.000	0.000	0.000
73	D	76	TYR	0	0.029	0.016	25.524	0.072	0.072	0.000	0.000	0.000	0.000
74	D	77	ASN	0	0.037	-0.007	26.165	-0.198	-0.198	0.000	0.000	0.000	0.000
75	D	78	LYS	1	0.912	0.961	25.086	12.275	12.275	0.000	0.000	0.000	0.000
76	D	79	ASP	-1	-0.856	-0.934	28.335	-10.683	-10.683	0.000	0.000	0.000	0.000
77	D	80	THR	0	-0.023	-0.006	31.118	0.402	0.402	0.000	0.000	0.000	0.000
78	D	82	LEU	0	0.035	0.019	32.185	-0.174	-0.174	0.000	0.000	0.000	0.000
79	D	83	PRO	0	-0.002	-0.005	33.997	0.046	0.046	0.000	0.000	0.000	0.000
80	D	84	LYS	1	0.835	0.893	36.146	8.473	8.473	0.000	0.000	0.000	0.000
81	D	85	ALA	0	-0.024	-0.023	39.603	-0.007	-0.007	0.000	0.000	0.000	0.000
82	D	86	ASP	-1	-0.904	-0.944	42.178	-6.839	-6.839	0.000	0.000	0.000	0.000
83	D	87	ALA	0	-0.034	-0.001	39.117	0.027	0.027	0.000	0.000	0.000	0.000
84	D	88	ALA	0	0.005	-0.004	40.289	-0.074	-0.074	0.000	0.000	0.000	0.000
85	D	89	HIS	0	-0.088	-0.046	37.415	-0.308	-0.308	0.000	0.000	0.000	0.000
86	D	90	ARG	1	0.972	0.991	32.158	9.587	9.587	0.000	0.000	0.000	0.000
87	D	91	THR	0	0.002	-0.006	33.629	-0.244	-0.244	0.000	0.000	0.000	0.000
88	D	92	CYS	0	-0.143	-0.064	29.935	-0.038	-0.038	0.000	0.000	0.000	0.000
89	D	93	THR	0	0.036	0.013	27.156	-0.210	-0.210	0.000	0.000	0.000	0.000
90	D	94	THR	0	-0.016	0.003	23.486	-0.214	-0.214	0.000	0.000	0.000	0.000
91	D	95	VAL	0	0.000	-0.016	18.703	0.057	0.057	0.000	0.000	0.000	0.000
92	D	96	VAL	0	0.018	0.025	16.754	-0.208	-0.208	0.000	0.000	0.000	0.000
93	D	97	PHE	0	-0.007	-0.002	10.229	-0.531	-0.531	0.000	0.000	0.000	0.000
94	D	98	GLU	-1	-0.853	-0.922	11.409	-21.827	-21.827	0.000	0.000	0.000	0.000
95	D	99	ASN	0	-0.052	-0.045	6.775	-1.820	-1.820	0.000	0.000	0.000	0.000
96	D	100	LEU	0	0.022	-0.005	4.879	0.919	0.919	0.000	0.000	0.000	0.000
98	D	102	GLY	0	0.023	0.025	5.562	3.622	3.622	0.000	0.000	0.000	0.000
99	D	103	ASP	-1	-0.851	-0.904	6.775	-37.389	-37.389	0.000	0.000	0.000	0.000
100	D	104	LYS	1	0.873	0.909	9.761	20.910	20.910	0.000	0.000	0.000	0.000
101	D	105	SER	0	-0.043	-0.011	13.209	0.498	0.498	0.000	0.000	0.000	0.000
102	D	106	VAL	0	0.007	-0.008	15.922	0.020	0.020	0.000	0.000	0.000	0.000
103	D	107	SER	0	-0.015	0.009	19.511	0.018	0.018	0.000	0.000	0.000	0.000
104	D	108	PRO	0	0.032	-0.003	22.020	0.195	0.195	0.000	0.000	0.000	0.000
105	D	109	PHE	0	-0.036	-0.026	24.263	-0.111	-0.111	0.000	0.000	0.000	0.000
106	D	110	GLU	-1	-0.883	-0.929	27.907	-10.417	-10.417	0.000	0.000	0.000	0.000
107	D	112	GLU	-2	-1.805	-1.899	33.397	-17.083	-17.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:PHE)