FMO DATABASE

FMODB ID: 4YJQN

Calculation Name: 1X4C-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X4C

Chain ID: A

ChEMBL ID:

UniProt ID: Q6PDM2

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-712210.922122
FMO2-HF: Nuclear repulsion	670762.81354
FMO2-HF: Total energy	-41448.108581
FMO2-MP2: Total energy	-41568.161815

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:1:GLY)

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

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.
77.1	78.668	-0.009	-0.681	-0.878	-0.003

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.925

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	3	SER	0	0.043	0.019	3.845	8.988	10.463	-0.008	-0.674	-0.792	-0.003
4	A	4	GLY	0	0.006	0.001	5.025	-2.968	-2.875	-0.001	-0.007	-0.086	0.000
5	A	5	SER	0	-0.003	0.004	7.228	1.465	1.465	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.030	-0.032	10.805	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.021	0.019	13.390	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.051	0.017	17.105	0.584	0.584	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.010	0.018	16.474	0.517	0.517	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.042	0.014	17.430	-0.840	-0.840	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.036	-0.033	15.691	0.141	0.141	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.961	0.975	12.324	19.475	19.475	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.915	0.958	13.095	21.071	21.071	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.041	0.028	15.336	0.486	0.486	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.888	-0.929	14.883	-19.504	-19.504	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.017	-0.002	16.330	-0.565	-0.565	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.858	0.925	18.463	15.783	15.783	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.005	19.207	-0.868	-0.868	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.017	-0.009	19.904	0.341	0.341	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.022	0.007	22.568	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.025	-0.016	26.098	0.078	0.078	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.052	0.029	27.968	0.057	0.057	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.030	-0.010	30.375	0.265	0.265	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.015	0.010	33.412	0.036	0.036	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.014	-0.001	36.815	-0.126	-0.126	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.012	-0.018	38.636	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.046	-0.011	36.438	0.093	0.093	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.015	0.002	36.111	-0.127	-0.127	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.083	0.042	32.202	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.035	-0.024	33.659	-0.123	-0.123	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.822	-0.905	36.270	-7.933	-7.933	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.022	0.002	29.313	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.949	0.961	31.868	9.166	9.166	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.872	-0.941	32.932	-8.356	-8.356	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.012	0.017	32.129	0.183	0.183	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.037	-0.024	27.211	-0.192	-0.192	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.893	0.935	30.543	8.234	8.234	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.921	-0.958	33.010	-8.728	-8.728	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.097	-0.049	28.003	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.007	0.016	29.565	-0.218	-0.218	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.922	-0.949	29.602	-9.454	-9.454	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.069	-0.037	28.502	-0.409	-0.409	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.080	-0.042	25.641	0.429	0.429	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.034	0.005	25.122	0.294	0.294	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.011	-0.017	27.719	-0.206	-0.206	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.915	-0.941	28.372	-9.928	-9.928	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.008	-0.022	29.042	-0.257	-0.257	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.034	0.021	25.003	0.143	0.143	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.920	0.957	31.397	8.243	8.243	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.888	-0.951	30.478	-9.817	-9.817	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.031	0.035	30.798	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.056	-0.041	27.114	-0.267	-0.267	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.038	0.016	27.317	0.348	0.348	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.079	-0.026	23.121	-0.609	-0.609	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.026	0.015	24.643	0.495	0.495	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.890	-0.930	22.036	-14.292	-14.292	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.026	0.018	23.645	0.442	0.442	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.032	0.016	23.959	-0.538	-0.538	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.910	0.957	24.528	11.312	11.312	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.899	0.933	15.632	17.642	17.642	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.915	-0.947	21.753	-12.437	-12.437	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.744	-0.887	24.344	-11.334	-11.334	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.050	0.004	18.139	-0.252	-0.252	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.046	-0.048	20.403	-0.437	-0.437	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.014	0.003	22.163	0.058	0.058	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.060	0.023	25.018	0.254	0.254	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.043	-0.018	20.536	0.137	0.137	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.878	0.942	22.781	12.548	12.548	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.872	0.944	25.822	10.200	10.200	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.043	-0.006	28.142	0.332	0.332	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.800	-0.913	25.564	-12.075	-12.075	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.040	-0.025	27.628	0.136	0.136	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.008	0.029	29.959	0.414	0.414	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.867	0.922	32.919	7.876	7.876	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.011	0.024	34.036	0.086	0.086	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.911	0.939	36.048	7.359	7.359	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.006	0.017	39.216	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.845	0.905	40.169	7.656	7.656	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.884	-0.926	43.070	-6.770	-6.770	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.034	-0.009	44.131	0.147	0.147	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.864	-0.915	41.733	-7.348	-7.348	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.066	-0.049	39.686	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.001	0.009	36.027	0.082	0.082	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.004	-0.003	33.508	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.027	0.024	30.077	-0.134	-0.134	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.834	0.925	25.310	11.404	11.404	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.026	0.006	24.043	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.853	0.940	16.132	17.338	17.338	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.052	0.026	15.744	0.201	0.201	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.846	-0.925	16.749	-18.127	-18.127	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.006	0.010	12.813	-1.059	-1.059	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.047	-0.029	8.837	1.273	1.273	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.984	0.983	12.044	16.576	16.576	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.004	-0.004	13.945	0.125	0.125	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.017	0.022	11.178	-1.561	-1.561	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.001	-0.004	8.070	1.279	1.279	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.023	-0.005	9.083	-2.371	-2.371	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.005	0.008	10.168	1.362	1.362	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.969	0.971	11.390	19.990	19.990	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.021	0.015	13.126	0.690	0.690	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.996	0.994	15.610	17.148	17.148	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.004	-0.006	17.291	-0.967	-0.967	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.038	-0.025	17.223	0.352	0.352	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.039	0.008	19.452	0.063	0.063	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.027	0.013	21.049	0.308	0.308	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.003	-0.003	23.830	0.128	0.128	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.044	-0.022	26.404	0.395	0.395	0.000	0.000	0.000	0.000
108	A	108	GLY	-1	-0.901	-0.944	24.014	-13.180	-13.180	0.000	0.000	0.000	0.000

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