FMO DATABASE

FMODB ID: LQGK9

Calculation Name: 2PP4-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q06455

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	-798690.342733
FMO2-HF: Nuclear repulsion	757088.662801
FMO2-HF: Total energy	-41601.679931
FMO2-MP2: Total energy	-41725.881463

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:119:GLY)

Summations of interaction energy for fragment #1(A:119: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.
44.245	45.718	25.826	-17.677	-9.619	-0.164

Interaction energy analysis for fragmet #1(A:119:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.871

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	121	ARG	1	1.003	1.002	2.537	71.967	74.376	0.339	-1.058	-1.690	-0.004
4	A	122	GLN	0	0.040	0.024	4.306	4.974	5.362	-0.001	-0.088	-0.300	0.000
74	A	192	LEU	0	-0.011	-0.005	2.373	-14.951	-14.844	3.004	-1.640	-1.470	-0.010
75	A	193	GLN	0	0.003	0.004	3.808	0.422	0.582	-0.001	-0.024	-0.134	0.000
77	A	195	GLU	-1	-0.739	-0.868	1.747	-122.809	-124.380	22.486	-14.857	-6.057	-0.150
78	A	196	LEU	0	-0.005	0.010	5.332	4.933	4.913	-0.001	-0.010	0.032	0.000
5	A	123	LEU	0	0.045	0.038	5.311	5.147	5.147	0.000	0.000	0.000	0.000
6	A	124	SER	0	-0.027	-0.019	7.256	5.638	5.638	0.000	0.000	0.000	0.000
7	A	125	LYS	1	0.962	0.971	8.928	31.652	31.652	0.000	0.000	0.000	0.000
8	A	126	LEU	0	0.022	0.018	9.631	2.535	2.535	0.000	0.000	0.000	0.000
9	A	127	LYS	1	1.034	1.017	11.281	27.228	27.228	0.000	0.000	0.000	0.000
10	A	128	ARG	1	0.914	0.966	13.343	20.631	20.631	0.000	0.000	0.000	0.000
11	A	129	PHE	0	0.015	0.014	14.230	1.346	1.346	0.000	0.000	0.000	0.000
12	A	130	LEU	0	0.064	0.016	14.243	1.185	1.185	0.000	0.000	0.000	0.000
13	A	131	THR	0	-0.033	-0.015	17.155	0.996	0.996	0.000	0.000	0.000	0.000
14	A	132	THR	0	-0.031	-0.021	18.639	0.914	0.914	0.000	0.000	0.000	0.000
15	A	133	LEU	0	-0.014	-0.006	18.782	0.702	0.702	0.000	0.000	0.000	0.000
16	A	134	GLN	0	0.023	0.006	19.725	0.948	0.948	0.000	0.000	0.000	0.000
17	A	135	GLN	0	-0.008	-0.002	23.275	0.274	0.274	0.000	0.000	0.000	0.000
18	A	136	TYR	0	-0.029	-0.011	24.516	0.459	0.459	0.000	0.000	0.000	0.000
19	A	137	GLY	0	0.041	0.011	25.887	0.395	0.395	0.000	0.000	0.000	0.000
20	A	138	ASN	0	-0.085	-0.056	27.576	0.333	0.333	0.000	0.000	0.000	0.000
21	A	139	ASP	-1	-0.956	-0.973	29.182	-9.873	-9.873	0.000	0.000	0.000	0.000
22	A	140	ILE	0	-0.015	0.013	30.201	0.334	0.334	0.000	0.000	0.000	0.000
23	A	141	SER	0	0.030	0.007	32.833	0.443	0.443	0.000	0.000	0.000	0.000
24	A	142	PRO	0	-0.026	0.004	33.772	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	143	GLU	-1	-0.814	-0.918	32.265	-9.403	-9.403	0.000	0.000	0.000	0.000
26	A	144	ILE	0	-0.014	0.009	29.859	-0.397	-0.397	0.000	0.000	0.000	0.000
27	A	145	GLY	0	0.060	0.030	26.981	-0.395	-0.395	0.000	0.000	0.000	0.000
28	A	146	GLU	-1	-0.787	-0.852	25.817	-12.485	-12.485	0.000	0.000	0.000	0.000
29	A	147	ARG	1	0.866	0.936	26.414	9.101	9.101	0.000	0.000	0.000	0.000
30	A	148	VAL	0	0.007	-0.002	23.806	-0.350	-0.350	0.000	0.000	0.000	0.000
31	A	149	ARG	1	0.820	0.882	21.567	12.089	12.089	0.000	0.000	0.000	0.000
32	A	150	THR	0	-0.011	-0.016	21.670	-0.601	-0.601	0.000	0.000	0.000	0.000
33	A	151	LEU	0	0.008	0.009	22.744	-0.370	-0.370	0.000	0.000	0.000	0.000
34	A	152	VAL	0	-0.047	-0.029	17.016	-0.714	-0.714	0.000	0.000	0.000	0.000
35	A	153	LEU	0	-0.009	-0.006	17.565	-1.090	-1.090	0.000	0.000	0.000	0.000
36	A	154	GLY	0	0.046	0.024	18.479	-0.501	-0.501	0.000	0.000	0.000	0.000
37	A	155	LEU	0	-0.036	-0.025	15.672	-0.357	-0.357	0.000	0.000	0.000	0.000
38	A	156	VAL	0	-0.041	-0.022	12.344	-0.729	-0.729	0.000	0.000	0.000	0.000
39	A	157	ASN	0	0.002	-0.002	14.237	-1.513	-1.513	0.000	0.000	0.000	0.000
40	A	158	SER	0	-0.056	-0.030	15.627	0.392	0.392	0.000	0.000	0.000	0.000
41	A	159	THR	0	-0.050	-0.026	17.347	0.718	0.718	0.000	0.000	0.000	0.000
42	A	160	LEU	0	0.012	0.010	20.166	0.734	0.734	0.000	0.000	0.000	0.000
43	A	161	THR	0	-0.005	-0.011	20.259	-0.860	-0.860	0.000	0.000	0.000	0.000
44	A	162	ILE	0	-0.023	-0.022	17.255	-0.250	-0.250	0.000	0.000	0.000	0.000
45	A	163	GLU	-1	-0.841	-0.938	20.656	-13.418	-13.418	0.000	0.000	0.000	0.000
46	A	164	GLU	-1	-0.834	-0.863	24.110	-11.091	-11.091	0.000	0.000	0.000	0.000
47	A	165	PHE	0	-0.004	-0.004	18.920	0.022	0.022	0.000	0.000	0.000	0.000
48	A	166	HIS	0	-0.014	0.001	22.073	0.356	0.356	0.000	0.000	0.000	0.000
49	A	167	SER	0	-0.020	-0.037	23.573	0.377	0.377	0.000	0.000	0.000	0.000
50	A	168	LYS	1	0.952	0.961	26.243	11.209	11.209	0.000	0.000	0.000	0.000
51	A	169	LEU	0	-0.002	0.015	21.960	0.141	0.141	0.000	0.000	0.000	0.000
52	A	170	GLN	0	-0.023	-0.024	25.514	-0.161	-0.161	0.000	0.000	0.000	0.000
53	A	171	GLU	-1	-0.974	-0.973	28.623	-9.564	-9.564	0.000	0.000	0.000	0.000
54	A	172	ALA	0	-0.001	-0.002	28.452	0.270	0.270	0.000	0.000	0.000	0.000
55	A	173	THR	0	-0.038	-0.061	26.991	0.252	0.252	0.000	0.000	0.000	0.000
56	A	174	ASN	0	-0.031	-0.001	30.211	0.398	0.398	0.000	0.000	0.000	0.000
57	A	175	PHE	0	0.007	0.014	27.432	0.070	0.070	0.000	0.000	0.000	0.000
58	A	176	PRO	0	-0.001	-0.009	29.638	-0.296	-0.296	0.000	0.000	0.000	0.000
59	A	177	LEU	0	0.006	0.024	23.035	-0.226	-0.226	0.000	0.000	0.000	0.000
60	A	178	ARG	1	0.962	0.975	23.021	12.560	12.560	0.000	0.000	0.000	0.000
61	A	179	PRO	0	0.062	0.016	22.987	-0.542	-0.542	0.000	0.000	0.000	0.000
62	A	180	PHE	0	-0.016	-0.015	16.619	-0.338	-0.338	0.000	0.000	0.000	0.000
63	A	181	VAL	0	0.039	0.026	17.872	-1.070	-1.070	0.000	0.000	0.000	0.000
64	A	182	ILE	0	0.078	0.040	16.958	-1.142	-1.142	0.000	0.000	0.000	0.000
65	A	183	PRO	0	0.031	0.004	16.740	-0.961	-0.961	0.000	0.000	0.000	0.000
66	A	184	PHE	0	-0.015	0.005	11.973	-1.847	-1.847	0.000	0.000	0.000	0.000
67	A	185	LEU	0	-0.023	-0.012	12.352	-2.204	-2.204	0.000	0.000	0.000	0.000
68	A	186	LYS	1	0.917	0.970	12.521	17.792	17.792	0.000	0.000	0.000	0.000
69	A	187	ALA	0	0.041	0.015	11.612	-1.097	-1.097	0.000	0.000	0.000	0.000
70	A	188	ASN	0	-0.037	-0.032	8.046	-4.917	-4.917	0.000	0.000	0.000	0.000
71	A	189	LEU	0	0.016	0.028	7.640	-2.669	-2.669	0.000	0.000	0.000	0.000
72	A	190	PRO	0	-0.029	-0.028	8.049	-2.802	-2.802	0.000	0.000	0.000	0.000
73	A	191	LEU	0	-0.038	0.001	5.116	-2.316	-2.316	0.000	0.000	0.000	0.000
76	A	194	ARG	1	0.953	0.990	5.560	34.418	34.418	0.000	0.000	0.000	0.000
79	A	197	LEU	0	0.022	0.012	6.925	4.042	4.042	0.000	0.000	0.000	0.000
80	A	198	HIS	0	-0.010	0.003	8.527	1.940	1.940	0.000	0.000	0.000	0.000
81	A	199	CYS	0	-0.026	-0.018	7.455	1.913	1.913	0.000	0.000	0.000	0.000
82	A	200	ALA	0	0.023	0.008	10.368	2.260	2.260	0.000	0.000	0.000	0.000
83	A	201	ARG	1	0.865	0.930	12.814	20.429	20.429	0.000	0.000	0.000	0.000
84	A	202	LEU	0	-0.004	0.004	12.529	1.383	1.383	0.000	0.000	0.000	0.000
85	A	203	ALA	0	0.014	0.013	14.833	1.126	1.126	0.000	0.000	0.000	0.000
86	A	204	LYS	1	0.923	0.977	16.584	14.448	14.448	0.000	0.000	0.000	0.000
87	A	205	GLN	0	-0.002	-0.008	15.219	0.054	0.054	0.000	0.000	0.000	0.000
88	A	206	ASN	0	-0.021	-0.023	15.885	-0.872	-0.872	0.000	0.000	0.000	0.000
89	A	207	PRO	0	0.026	-0.005	10.875	-0.213	-0.213	0.000	0.000	0.000	0.000
90	A	208	ALA	0	0.025	0.013	12.009	-0.997	-0.997	0.000	0.000	0.000	0.000
91	A	209	GLN	0	0.112	0.058	14.316	0.365	0.365	0.000	0.000	0.000	0.000
92	A	210	TYR	0	0.026	0.021	8.675	0.192	0.192	0.000	0.000	0.000	0.000
93	A	211	LEU	0	-0.047	-0.042	9.692	-1.026	-1.026	0.000	0.000	0.000	0.000
94	A	212	ALA	0	0.009	0.030	11.059	-0.232	-0.232	0.000	0.000	0.000	0.000
95	A	213	GLN	0	0.008	-0.008	14.621	0.498	0.498	0.000	0.000	0.000	0.000
96	A	214	HIS	0	-0.016	0.000	7.289	1.568	1.568	0.000	0.000	0.000	0.000
97	A	215	GLU	-1	-0.910	-0.980	9.847	-28.336	-28.336	0.000	0.000	0.000	0.000
98	A	216	GLN	0	-0.017	-0.018	12.144	1.150	1.150	0.000	0.000	0.000	0.000
99	A	217	LEU	0	0.018	0.010	14.623	0.855	0.855	0.000	0.000	0.000	0.000
100	A	218	LEU	0	-0.096	-0.033	9.297	-0.285	-0.285	0.000	0.000	0.000	0.000
101	A	219	LEU	0	-0.088	-0.041	13.508	-0.274	-0.274	0.000	0.000	0.000	0.000
102	A	220	ASP	-1	-0.852	-0.902	15.944	-13.579	-13.579	0.000	0.000	0.000	0.000
103	A	221	ALA	0	-0.040	-0.024	18.809	-0.407	-0.407	0.000	0.000	0.000	0.000
104	A	222	SER	0	-0.057	-0.039	21.549	0.503	0.503	0.000	0.000	0.000	0.000
105	A	223	THR	0	-0.068	-0.027	18.810	0.571	0.571	0.000	0.000	0.000	0.000
106	A	224	THR	0	-0.019	-0.017	22.036	0.043	0.043	0.000	0.000	0.000	0.000
107	A	225	SER	-1	-0.955	-0.963	21.324	-12.885	-12.885	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:119:GLY)