FMO DATABASE

FMODB ID: 4KJZN

Calculation Name: 4EXT-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EXT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UI95

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	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-741738.414779
FMO2-HF: Nuclear repulsion	702311.74801
FMO2-HF: Total energy	-39426.666769
FMO2-MP2: Total energy	-39539.81338

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:156:ALA)

Summations of interaction energy for fragment #1(A:156:ALA)

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.
-244.292	-238.906	11.361	-9.565	-7.182	-0.132

Interaction energy analysis for fragmet #1(A:156:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.761 / q_NPA : 0.873

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	158	ASN	0	-0.028	-0.010	3.918	3.498	4.544	-0.009	-0.454	-0.582	0.001
8	A	163	VAL	0	0.016	-0.010	4.289	-2.944	-2.882	-0.001	-0.013	-0.048	0.000
45	A	200	GLU	-1	-0.827	-0.939	1.816	-122.440	-118.212	11.372	-9.098	-6.503	-0.133
46	A	201	LYS	1	0.870	0.942	5.395	26.733	26.783	-0.001	0.000	-0.049	0.000
4	A	159	LEU	0	0.042	0.027	6.667	1.559	1.559	0.000	0.000	0.000	0.000
5	A	160	ALA	0	0.050	0.022	10.460	0.996	0.996	0.000	0.000	0.000	0.000
6	A	161	GLY	0	-0.001	0.008	9.467	1.694	1.694	0.000	0.000	0.000	0.000
7	A	162	ALA	0	-0.028	-0.009	9.388	-0.968	-0.968	0.000	0.000	0.000	0.000
9	A	164	GLU	-1	-0.940	-0.955	6.611	-30.149	-30.149	0.000	0.000	0.000	0.000
10	A	165	PHE	0	-0.001	-0.017	9.006	1.915	1.915	0.000	0.000	0.000	0.000
11	A	166	ASN	0	0.006	-0.010	10.572	1.322	1.322	0.000	0.000	0.000	0.000
12	A	167	ASP	-1	-0.836	-0.897	11.607	-22.444	-22.444	0.000	0.000	0.000	0.000
13	A	168	VAL	0	-0.007	-0.001	8.957	1.685	1.685	0.000	0.000	0.000	0.000
14	A	169	LYS	1	0.913	0.970	12.333	18.919	18.919	0.000	0.000	0.000	0.000
15	A	170	THR	0	-0.026	-0.034	15.227	1.707	1.707	0.000	0.000	0.000	0.000
16	A	171	LEU	0	0.013	0.014	13.847	1.087	1.087	0.000	0.000	0.000	0.000
17	A	172	LEU	0	0.025	0.006	14.300	0.996	0.996	0.000	0.000	0.000	0.000
18	A	173	ARG	1	0.870	0.937	17.763	14.185	14.185	0.000	0.000	0.000	0.000
19	A	174	GLU	-1	-0.917	-0.948	20.404	-12.540	-12.540	0.000	0.000	0.000	0.000
20	A	175	TRP	0	-0.025	-0.009	19.233	0.410	0.410	0.000	0.000	0.000	0.000
21	A	176	ILE	0	-0.010	-0.017	19.675	0.511	0.511	0.000	0.000	0.000	0.000
22	A	177	THR	0	-0.112	-0.074	23.346	0.708	0.708	0.000	0.000	0.000	0.000
23	A	178	THR	0	-0.046	-0.032	25.000	0.521	0.521	0.000	0.000	0.000	0.000
24	A	179	ILE	0	-0.024	0.007	23.889	0.279	0.279	0.000	0.000	0.000	0.000
25	A	180	SER	0	-0.024	0.007	27.168	0.456	0.456	0.000	0.000	0.000	0.000
26	A	181	ASP	-1	-0.931	-0.978	28.954	-10.820	-10.820	0.000	0.000	0.000	0.000
27	A	182	PRO	0	-0.043	-0.016	23.785	-0.284	-0.284	0.000	0.000	0.000	0.000
28	A	183	MET	0	0.002	0.007	22.820	0.294	0.294	0.000	0.000	0.000	0.000
29	A	184	GLU	-1	-0.912	-0.975	22.384	-12.716	-12.716	0.000	0.000	0.000	0.000
30	A	185	GLU	-1	-0.907	-0.939	17.693	-18.008	-18.008	0.000	0.000	0.000	0.000
31	A	186	ASP	-1	-0.782	-0.887	18.056	-16.644	-16.644	0.000	0.000	0.000	0.000
32	A	187	ILE	0	-0.023	-0.019	17.458	-1.230	-1.230	0.000	0.000	0.000	0.000
33	A	188	LEU	0	-0.008	-0.001	17.528	-0.858	-0.858	0.000	0.000	0.000	0.000
34	A	189	GLN	0	-0.057	-0.038	13.938	-2.827	-2.827	0.000	0.000	0.000	0.000
35	A	190	VAL	0	-0.002	-0.007	12.939	-2.445	-2.445	0.000	0.000	0.000	0.000
36	A	191	VAL	0	-0.010	0.007	13.752	-1.411	-1.411	0.000	0.000	0.000	0.000
37	A	192	LYS	1	0.842	0.913	8.910	29.004	29.004	0.000	0.000	0.000	0.000
38	A	193	TYR	0	0.038	0.011	6.670	-3.148	-3.148	0.000	0.000	0.000	0.000
39	A	194	CYS	0	-0.059	-0.040	9.006	-2.902	-2.902	0.000	0.000	0.000	0.000
40	A	195	THR	0	-0.006	-0.018	10.830	0.282	0.282	0.000	0.000	0.000	0.000
41	A	196	ASP	-1	-0.793	-0.882	5.726	-35.895	-35.895	0.000	0.000	0.000	0.000
42	A	197	LEU	0	-0.057	-0.026	5.690	-6.111	-6.111	0.000	0.000	0.000	0.000
43	A	198	ILE	0	-0.044	-0.016	7.318	0.813	0.813	0.000	0.000	0.000	0.000
44	A	199	GLU	-1	-0.983	-0.980	7.169	-32.653	-32.653	0.000	0.000	0.000	0.000
47	A	202	ASP	-1	-0.819	-0.891	5.895	-38.662	-38.662	0.000	0.000	0.000	0.000
48	A	203	LEU	0	0.036	-0.004	7.946	1.431	1.431	0.000	0.000	0.000	0.000
49	A	204	GLU	-1	-0.939	-0.955	11.093	-20.666	-20.666	0.000	0.000	0.000	0.000
50	A	205	LYS	1	0.885	0.929	5.408	46.689	46.689	0.000	0.000	0.000	0.000
51	A	206	LEU	0	0.019	0.019	10.398	1.434	1.434	0.000	0.000	0.000	0.000
52	A	207	ASP	-1	-0.786	-0.877	11.936	-15.625	-15.625	0.000	0.000	0.000	0.000
53	A	208	LEU	0	-0.036	-0.016	12.941	1.475	1.475	0.000	0.000	0.000	0.000
54	A	209	VAL	0	-0.002	-0.011	11.314	1.227	1.227	0.000	0.000	0.000	0.000
55	A	210	ILE	0	0.031	0.021	14.449	1.359	1.359	0.000	0.000	0.000	0.000
56	A	211	LYS	1	0.826	0.882	17.041	17.157	17.157	0.000	0.000	0.000	0.000
57	A	212	TYR	0	-0.077	-0.039	17.200	1.364	1.364	0.000	0.000	0.000	0.000
58	A	213	MET	0	0.029	0.010	15.844	0.659	0.659	0.000	0.000	0.000	0.000
59	A	214	LYS	1	0.920	0.975	19.696	13.232	13.232	0.000	0.000	0.000	0.000
60	A	215	ARG	1	0.895	0.948	22.393	13.929	13.929	0.000	0.000	0.000	0.000
61	A	216	LEU	0	-0.006	-0.006	21.012	0.618	0.618	0.000	0.000	0.000	0.000
62	A	217	MET	0	0.017	0.027	19.899	0.444	0.444	0.000	0.000	0.000	0.000
63	A	218	GLN	0	0.028	0.027	24.935	0.491	0.491	0.000	0.000	0.000	0.000
64	A	219	GLN	0	-0.064	-0.025	26.908	0.378	0.378	0.000	0.000	0.000	0.000
65	A	220	SER	0	-0.023	-0.007	27.298	0.405	0.405	0.000	0.000	0.000	0.000
66	A	221	VAL	0	-0.009	-0.017	29.990	0.011	0.011	0.000	0.000	0.000	0.000
67	A	222	GLU	-1	-0.855	-0.927	30.163	-10.370	-10.370	0.000	0.000	0.000	0.000
68	A	223	SER	0	0.031	0.002	30.198	-0.417	-0.417	0.000	0.000	0.000	0.000
69	A	224	VAL	0	0.011	0.018	27.793	-0.193	-0.193	0.000	0.000	0.000	0.000
70	A	225	TRP	0	0.051	0.023	22.310	-0.770	-0.770	0.000	0.000	0.000	0.000
71	A	226	ASN	0	-0.064	-0.046	25.409	-0.119	-0.119	0.000	0.000	0.000	0.000
72	A	227	MET	0	0.007	0.000	26.537	-0.206	-0.206	0.000	0.000	0.000	0.000
73	A	228	ALA	0	0.032	0.031	23.020	-0.312	-0.312	0.000	0.000	0.000	0.000
74	A	229	PHE	0	-0.004	-0.017	20.086	-0.693	-0.693	0.000	0.000	0.000	0.000
75	A	230	ASP	-1	-0.920	-0.958	22.047	-12.544	-12.544	0.000	0.000	0.000	0.000
76	A	231	PHE	0	0.024	0.015	20.476	-0.402	-0.402	0.000	0.000	0.000	0.000
77	A	232	ILE	0	-0.012	-0.008	17.054	-0.655	-0.655	0.000	0.000	0.000	0.000
78	A	233	LEU	0	-0.039	-0.023	18.408	-0.907	-0.907	0.000	0.000	0.000	0.000
79	A	234	ASP	-1	-0.936	-0.964	19.955	-13.518	-13.518	0.000	0.000	0.000	0.000
80	A	235	ASN	0	-0.008	-0.025	17.898	-0.231	-0.231	0.000	0.000	0.000	0.000
81	A	236	VAL	0	0.008	0.008	14.601	-0.718	-0.718	0.000	0.000	0.000	0.000
82	A	237	GLN	0	-0.002	-0.016	16.870	-0.867	-0.867	0.000	0.000	0.000	0.000
83	A	238	VAL	0	-0.004	0.005	19.718	0.166	0.166	0.000	0.000	0.000	0.000
84	A	239	VAL	0	0.030	0.010	13.709	0.099	0.099	0.000	0.000	0.000	0.000
85	A	240	LEU	0	-0.022	0.000	14.335	-0.452	-0.452	0.000	0.000	0.000	0.000
86	A	241	GLN	0	0.007	0.003	17.008	0.142	0.142	0.000	0.000	0.000	0.000
87	A	242	GLN	0	-0.079	-0.039	18.789	0.853	0.853	0.000	0.000	0.000	0.000
88	A	243	THR	0	-0.057	-0.028	13.021	-0.184	-0.184	0.000	0.000	0.000	0.000
89	A	244	TYR	0	-0.028	-0.031	12.379	-1.057	-1.057	0.000	0.000	0.000	0.000
90	A	245	GLY	0	-0.023	0.019	17.804	0.604	0.604	0.000	0.000	0.000	0.000
91	A	246	SER	0	-0.062	-0.034	20.005	0.526	0.526	0.000	0.000	0.000	0.000
92	A	247	THR	0	0.008	0.007	20.087	-0.348	-0.348	0.000	0.000	0.000	0.000
93	A	248	LEU	0	0.006	0.009	16.631	0.390	0.390	0.000	0.000	0.000	0.000
94	A	249	LYS	1	0.942	0.971	19.813	12.610	12.610	0.000	0.000	0.000	0.000
95	A	250	VAL	0	-0.015	-0.011	20.528	-0.337	-0.337	0.000	0.000	0.000	0.000
96	A	251	THR	-1	-0.954	-0.967	23.181	-11.869	-11.869	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:156:ALA)