FMO DATABASE

FMODB ID: 3M9GL

Calculation Name: 1ULK-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ULK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AYP9

Base Structure: X-ray

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	114
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-926207.528635
FMO2-HF: Nuclear repulsion	871119.675987
FMO2-HF: Total energy	-55087.852647
FMO2-MP2: Total energy	-55225.088227

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-73.284	-70.403	3.247	-2.729	-3.399	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.897

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	VAL	0	0.025	0.018	3.864	0.286	1.185	-0.007	-0.339	-0.553	0.000
23	A	24	TYR	0	0.023	0.002	2.102	-28.906	-26.924	3.254	-2.390	-2.846	-0.036
4	A	4	CYS	0	-0.033	-0.010	6.616	2.260	2.260	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.051	0.025	8.965	-2.225	-2.225	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.009	-0.011	10.598	-1.064	-1.064	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.829	0.904	5.791	39.481	39.481	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.008	0.006	6.322	-4.093	-4.093	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.032	-0.025	7.741	1.155	1.155	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.023	0.019	11.146	1.704	1.704	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.876	0.962	7.189	32.054	32.054	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.074	0.035	12.683	-1.248	-1.248	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.033	-0.018	7.600	1.306	1.306	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.044	0.018	12.864	1.399	1.399	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.875	-0.939	15.771	-17.962	-17.962	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.002	0.011	18.435	0.676	0.676	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.019	-0.009	14.035	-0.165	-0.165	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.041	-0.006	14.283	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.121	0.069	9.317	0.611	0.611	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.032	0.023	11.188	-0.560	-0.560	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.038	-0.017	7.444	-0.986	-0.986	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.029	0.018	6.525	-5.844	-5.844	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.051	0.022	10.712	-0.863	-0.863	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.028	0.013	13.409	0.681	0.681	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.061	0.035	15.940	0.848	0.848	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.848	-0.939	16.940	-15.697	-15.697	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.951	-0.969	10.454	-27.478	-27.478	0.000	0.000	0.000	0.000
29	A	31	TYR	0	-0.106	-0.065	9.677	-2.059	-2.059	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.073	0.064	17.820	0.884	0.884	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.921	0.945	18.953	14.740	14.740	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.012	0.003	16.533	-0.631	-0.631	0.000	0.000	0.000	0.000
33	A	36	CYS	0	-0.067	-0.002	15.379	-1.514	-1.514	0.000	0.000	0.000	0.000
34	A	37	GLN	0	-0.029	-0.033	10.376	1.542	1.542	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.009	-0.024	14.739	0.731	0.731	0.000	0.000	0.000	0.000
36	A	39	GLN	0	0.002	-0.027	16.663	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.844	-0.912	19.960	-13.498	-13.498	0.000	0.000	0.000	0.000
38	A	42	TYR	0	0.023	0.020	19.890	0.601	0.601	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.019	-0.019	20.559	0.488	0.488	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.818	0.908	23.982	11.973	11.973	0.000	0.000	0.000	0.000
41	A	45	CYS	0	0.004	0.011	26.821	-0.494	-0.494	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.069	0.035	30.035	0.164	0.164	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.922	0.955	33.482	8.055	8.055	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.920	-0.967	33.151	-8.879	-8.879	0.000	0.000	0.000	0.000
45	A	49	PHE	0	-0.054	-0.027	27.163	-0.368	-0.368	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.005	-0.002	30.921	-0.189	-0.189	0.000	0.000	0.000	0.000
47	A	51	GLY	0	-0.044	-0.021	33.200	0.158	0.158	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.798	0.921	24.646	12.888	12.888	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.856	-0.942	31.178	-9.347	-9.347	0.000	0.000	0.000	0.000
50	A	54	CYS	0	-0.076	-0.028	26.260	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	55	HIS	1	0.834	0.900	22.968	13.963	13.963	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.805	-0.900	24.204	-13.230	-13.230	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.832	-0.906	27.443	-9.406	-9.406	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.058	-0.013	25.880	0.299	0.299	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.032	-0.001	30.243	0.067	0.067	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.108	0.043	32.093	0.331	0.331	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.049	0.040	34.198	-0.114	-0.114	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.047	-0.018	32.838	0.051	0.051	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.025	0.012	31.830	-0.309	-0.309	0.000	0.000	0.000	0.000
60	A	65	TRP	0	-0.035	-0.020	23.860	-0.683	-0.683	0.000	0.000	0.000	0.000
61	A	67	GLY	0	-0.016	-0.022	27.428	-0.399	-0.399	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.027	0.007	29.055	0.173	0.173	0.000	0.000	0.000	0.000
63	A	69	SER	0	0.031	0.005	31.753	0.346	0.346	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.838	-0.933	33.571	-8.053	-8.053	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.001	0.005	35.343	0.124	0.124	0.000	0.000	0.000	0.000
66	A	72	HIS	0	-0.089	-0.026	29.145	0.045	0.045	0.000	0.000	0.000	0.000
67	A	74	GLY	0	0.061	0.049	36.734	0.195	0.195	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.915	-0.975	39.987	-7.304	-7.304	0.000	0.000	0.000	0.000
69	A	76	GLY	0	-0.040	-0.021	39.662	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	77	CYS	0	-0.092	-0.020	35.626	-0.336	-0.336	0.000	0.000	0.000	0.000
71	A	78	GLN	0	-0.047	-0.032	34.520	0.255	0.255	0.000	0.000	0.000	0.000
72	A	79	SER	0	0.000	-0.014	33.881	0.090	0.090	0.000	0.000	0.000	0.000
73	A	80	GLN	0	0.024	-0.013	30.581	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.008	-0.008	37.581	0.157	0.157	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.038	0.038	29.667	0.153	0.153	0.000	0.000	0.000	0.000
76	A	84	TRP	0	0.003	-0.010	33.216	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.809	0.911	37.661	7.509	7.509	0.000	0.000	0.000	0.000
78	A	86	CYS	0	-0.017	0.009	38.920	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.051	0.025	41.755	0.193	0.193	0.000	0.000	0.000	0.000
80	A	88	LYS	1	0.891	0.941	44.497	6.469	6.469	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.907	-0.954	47.963	-6.467	-6.467	0.000	0.000	0.000	0.000
82	A	90	PHE	0	-0.047	-0.027	43.232	0.011	0.011	0.000	0.000	0.000	0.000
83	A	91	GLY	0	0.001	0.002	43.638	-0.178	-0.178	0.000	0.000	0.000	0.000
84	A	92	GLY	0	-0.032	-0.015	44.361	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.740	0.867	34.684	8.853	8.853	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.023	0.004	37.034	0.137	0.137	0.000	0.000	0.000	0.000
87	A	95	CYS	0	-0.047	-0.002	35.478	0.061	0.061	0.000	0.000	0.000	0.000
88	A	96	THR	0	0.049	0.027	30.216	0.013	0.013	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.936	-0.988	27.096	-11.572	-11.572	0.000	0.000	0.000	0.000
90	A	98	ASP	0	-0.101	-0.067	30.197	0.091	0.091	0.000	0.000	0.000	0.000
91	A	99	MET	0	-0.025	0.003	32.199	0.256	0.256	0.000	0.000	0.000	0.000
92	A	100	CYS	0	-0.002	0.015	35.253	0.046	0.046	0.000	0.000	0.000	0.000
93	A	102	SER	0	0.121	0.054	41.402	0.236	0.236	0.000	0.000	0.000	0.000
94	A	103	GLN	0	-0.018	0.005	44.098	0.136	0.136	0.000	0.000	0.000	0.000
95	A	104	TYR	0	-0.056	-0.021	46.621	0.102	0.102	0.000	0.000	0.000	0.000
96	A	105	GLY	0	0.025	0.008	44.601	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	106	TRP	0	-0.022	-0.011	40.536	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.044	0.006	36.608	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.007	-0.015	31.938	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	110	THR	0	-0.033	-0.031	36.398	-0.151	-0.151	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.803	-0.904	39.242	-7.771	-7.771	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.900	-0.927	42.275	-7.502	-7.502	0.000	0.000	0.000	0.000
103	A	113	HIS	0	-0.102	-0.069	40.297	0.067	0.067	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.907	-0.947	42.229	-6.989	-6.989	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.913	-0.971	45.801	-6.253	-6.253	0.000	0.000	0.000	0.000
106	A	117	GLY	0	-0.017	-0.014	48.491	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	118	CYS	0	-0.078	0.002	38.306	-0.167	-0.167	0.000	0.000	0.000	0.000
108	A	119	GLN	0	-0.066	-0.046	44.491	0.185	0.185	0.000	0.000	0.000	0.000
109	A	120	SER	0	-0.038	-0.037	40.879	0.008	0.008	0.000	0.000	0.000	0.000
110	A	121	GLN	0	-0.029	-0.039	35.236	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.904	-0.919	35.538	-8.897	-8.897	0.000	0.000	0.000	0.000
112	A	124	LEU	0	0.059	0.012	36.363	-0.280	-0.280	0.000	0.000	0.000	0.000
113	A	125	PRO	0	-0.121	-0.051	35.051	0.164	0.164	0.000	0.000	0.000	0.000
114	A	126	THR	-1	-0.913	-0.949	38.281	-7.640	-7.640	0.000	0.000	0.000	0.000

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