FMO DATABASE

FMODB ID: QKM9Y

Calculation Name: 2AFP-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AFP

Chain ID: A

ChEMBL ID:

UniProt ID: P05140

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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1012177.478463
FMO2-HF: Nuclear repulsion	959478.533844
FMO2-HF: Total energy	-52698.944619
FMO2-MP2: Total energy	-52839.842978

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:GLN)

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

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.
-65.96	-63.762	-0.021	-1.07	-1.107	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / q_NPA : 0.920

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	ALA	0	0.012	0.022	3.870	2.661	4.859	-0.021	-1.070	-1.107	-0.005
4	A	4	GLY	0	0.063	0.017	5.752	1.219	1.219	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.084	-0.014	9.406	-0.303	-0.303	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.086	0.035	11.772	0.385	0.385	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.034	0.008	15.228	-0.501	-0.501	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.038	-0.010	13.844	-1.135	-1.135	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.004	-0.026	14.187	-0.897	-0.897	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.022	-0.013	16.923	0.498	0.498	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.052	0.019	19.718	0.627	0.627	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.016	-0.010	20.273	-0.338	-0.338	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.001	-0.016	16.842	0.466	0.466	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.018	-0.002	19.254	-0.429	-0.429	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.019	-0.003	20.433	0.503	0.503	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.919	-0.969	18.467	-16.453	-16.453	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.872	0.926	19.296	11.554	11.554	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.006	0.018	22.611	0.469	0.469	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.014	-0.010	23.974	-0.550	-0.550	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.036	0.016	27.823	0.403	0.403	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.844	-0.914	30.448	-9.682	-9.682	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.017	-0.024	33.168	0.151	0.151	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.007	0.008	36.039	0.350	0.350	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.037	0.015	38.330	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.077	-0.013	34.288	0.133	0.133	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.034	-0.019	39.132	-0.127	-0.127	0.000	0.000	0.000	0.000
27	A	28	TRP	0	0.065	0.041	39.047	-0.168	-0.168	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.038	0.021	38.863	-0.179	-0.179	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.029	-0.004	38.369	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.015	0.012	35.501	-0.264	-0.264	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.797	-0.907	34.181	-9.186	-9.186	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.057	-0.039	33.944	-0.240	-0.240	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.067	-0.050	31.842	-0.318	-0.318	0.000	0.000	0.000	0.000
34	A	35	CYS	0	-0.032	0.016	29.577	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	36	MET	0	0.002	-0.010	29.195	-0.296	-0.296	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.867	0.937	29.246	8.947	8.947	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.029	0.011	24.751	-0.270	-0.270	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.010	0.009	24.583	-0.589	-0.589	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.015	-0.018	25.646	-0.393	-0.393	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.037	-0.028	28.304	0.103	0.103	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.013	-0.017	31.481	-0.232	-0.232	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.038	0.000	31.881	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.027	0.002	32.765	0.255	0.255	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.017	-0.008	33.368	-0.231	-0.231	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.005	-0.012	33.381	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.029	0.007	32.476	0.153	0.153	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.045	-0.004	34.570	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.864	-0.942	33.962	-8.341	-8.341	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.847	-0.926	29.230	-10.671	-10.671	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.017	-0.015	33.455	-0.190	-0.190	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.019	0.017	36.533	0.202	0.202	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.003	0.018	28.943	0.072	0.072	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.008	-0.012	33.553	0.038	0.038	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.057	-0.037	35.707	0.203	0.203	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.054	-0.026	35.796	0.209	0.209	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.026	-0.005	31.915	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.099	-0.037	36.294	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.036	0.012	37.815	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.020	0.013	39.827	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.070	-0.023	41.509	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.041	0.006	37.122	-0.201	-0.201	0.000	0.000	0.000	0.000
62	A	63	TRP	0	-0.015	-0.005	39.184	0.181	0.181	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.002	-0.005	35.634	-0.170	-0.170	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.062	-0.013	39.192	0.166	0.166	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.004	0.009	40.470	0.020	0.020	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.093	-0.078	41.380	0.052	0.052	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.050	0.032	44.548	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.026	-0.002	47.984	0.181	0.181	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.004	-0.001	49.716	0.097	0.097	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.021	-0.012	48.686	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.001	0.004	52.902	0.040	0.040	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.026	0.025	53.809	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.042	-0.025	49.432	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	75	TRP	0	-0.001	-0.012	45.497	-0.158	-0.158	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.081	-0.045	42.423	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	77	TRP	0	0.049	0.009	37.710	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.028	-0.031	36.764	0.159	0.159	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.913	-0.938	36.804	-8.129	-8.129	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.009	0.013	37.810	-0.200	-0.200	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.001	0.001	39.417	0.171	0.171	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.016	0.016	41.006	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.028	0.013	38.251	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.024	-0.031	40.749	0.127	0.127	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.018	0.001	40.333	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.965	0.977	43.269	6.934	6.934	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.005	-0.002	46.012	0.081	0.081	0.000	0.000	0.000	0.000
87	A	88	TRP	0	0.027	0.021	42.054	0.064	0.064	0.000	0.000	0.000	0.000
88	A	89	CYS	0	0.049	0.055	48.421	0.099	0.099	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.016	-0.004	51.976	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.039	-0.020	52.808	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.840	0.915	50.003	6.325	6.325	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.017	0.005	53.395	0.079	0.079	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.930	-0.976	55.157	-5.476	-5.476	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.855	-0.920	52.639	-6.211	-6.211	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.001	0.008	55.112	0.031	0.031	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.031	-0.011	54.210	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.036	-0.001	54.603	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.035	-0.022	51.047	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	101	CYS	0	-0.089	-0.020	44.581	-0.228	-0.228	0.000	0.000	0.000	0.000
100	A	102	MET	0	0.024	0.066	41.278	0.065	0.065	0.000	0.000	0.000	0.000
101	A	103	GLN	0	-0.003	-0.031	44.215	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	104	MET	0	-0.032	-0.008	42.357	0.093	0.093	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.002	-0.027	43.540	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.035	0.011	42.817	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.052	-0.023	44.717	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.017	0.000	46.280	0.099	0.099	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.895	-0.954	47.282	-6.144	-6.144	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.089	-0.051	48.813	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	112	TRP	0	-0.012	-0.022	43.265	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.842	-0.920	48.041	-5.968	-5.968	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.843	-0.911	48.562	-6.613	-6.613	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.009	0.000	47.514	0.109	0.109	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.026	0.010	49.457	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	118	PRO	0	-0.023	-0.008	46.011	-0.137	-0.137	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.040	0.013	46.210	0.142	0.142	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.071	-0.040	42.730	-0.175	-0.175	0.000	0.000	0.000	0.000
117	A	121	HIS	0	0.048	0.029	42.011	0.018	0.018	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.879	0.976	36.746	8.185	8.185	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.007	-0.012	33.552	0.092	0.092	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.006	-0.016	32.794	-0.104	-0.104	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.003	0.000	27.686	-0.222	-0.222	0.000	0.000	0.000	0.000
122	A	127	MET	0	0.017	0.028	20.832	0.045	0.045	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.099	-0.065	22.730	0.054	0.054	0.000	0.000	0.000	0.000
124	A	129	PHE	-1	-0.895	-0.935	17.387	-15.118	-15.118	0.000	0.000	0.000	0.000

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