FMO DATABASE

FMODB ID: 3M9ML

Calculation Name: 1UHC-A-Other547

Preferred Name: Dynamin-binding protein

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1UHC

Chain ID: A

ChEMBL ID: CHEMBL4295871

UniProt ID: Q6XZF7

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-452376.605
FMO2-HF: Nuclear repulsion	422793.942859
FMO2-HF: Total energy	-29582.662141
FMO2-MP2: Total energy	-29670.754283

3D Structure

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.
-17.696	-16.853	-0.006	-0.296	-0.541	0

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 : 0.854 / q_NPA : 0.911

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

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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].
3	A	3	SER	0	0.062	0.032	3.832	1.452	2.295	-0.006	-0.296	-0.541
4	A	4	GLY	0	0.016	0.018	5.815	1.100	1.100	0.000	0.000	0.000
5	A	5	SER	0	-0.007	-0.002	8.648	-1.505	-1.505	0.000	0.000	0.000
6	A	6	SER	0	-0.021	-0.028	11.051	1.228	1.228	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.028	13.622	-0.567	-0.567	0.000	0.000	0.000
8	A	8	SER	0	-0.073	-0.038	16.654	0.283	0.283	0.000	0.000	0.000
9	A	9	GLU	-1	-0.913	-0.948	20.499	-11.628	-11.628	0.000	0.000	0.000
10	A	10	ALA	0	-0.018	-0.001	21.441	0.075	0.075	0.000	0.000	0.000
11	A	11	GLU	-1	-0.932	-0.967	16.372	-17.925	-17.925	0.000	0.000	0.000
12	A	12	GLY	0	0.002	-0.002	15.857	0.706	0.706	0.000	0.000	0.000
13	A	13	ASN	0	-0.040	-0.026	10.937	-0.697	-0.697	0.000	0.000	0.000
14	A	14	GLN	0	0.015	0.009	14.548	1.011	1.011	0.000	0.000	0.000
15	A	15	VAL	0	-0.007	0.003	14.700	0.275	0.275	0.000	0.000	0.000
16	A	16	TYR	0	0.006	-0.014	17.874	0.306	0.306	0.000	0.000	0.000
17	A	17	PHE	0	-0.014	-0.021	21.382	-0.263	-0.263	0.000	0.000	0.000
18	A	18	ALA	0	0.046	0.035	23.713	0.340	0.340	0.000	0.000	0.000
19	A	19	VAL	0	-0.048	-0.025	27.398	-0.211	-0.211	0.000	0.000	0.000
20	A	20	TYR	0	0.020	-0.006	29.269	0.058	0.058	0.000	0.000	0.000
21	A	21	THR	0	-0.009	-0.018	31.478	-0.297	-0.297	0.000	0.000	0.000
22	A	22	PHE	0	0.033	0.048	32.404	0.326	0.326	0.000	0.000	0.000
23	A	23	LYS	1	0.922	0.941	33.753	8.193	8.193	0.000	0.000	0.000
24	A	24	ALA	0	0.060	0.040	35.298	0.203	0.203	0.000	0.000	0.000
25	A	25	ARG	1	0.872	0.931	36.997	7.865	7.865	0.000	0.000	0.000
26	A	26	ASN	0	0.034	0.022	39.362	0.141	0.141	0.000	0.000	0.000
27	A	27	PRO	0	0.009	0.002	38.402	-0.206	-0.206	0.000	0.000	0.000
28	A	28	ASN	0	0.027	0.015	36.983	-0.136	-0.136	0.000	0.000	0.000
29	A	29	GLU	-1	-0.838	-0.914	34.862	-8.593	-8.593	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.009	28.142	0.027	0.027	0.000	0.000	0.000
31	A	31	SER	0	-0.114	-0.047	32.633	0.147	0.147	0.000	0.000	0.000
32	A	32	VAL	0	0.001	-0.002	28.045	-0.280	-0.280	0.000	0.000	0.000
33	A	33	SER	0	0.032	0.007	27.935	0.242	0.242	0.000	0.000	0.000
34	A	34	ALA	0	0.016	0.010	28.454	-0.253	-0.253	0.000	0.000	0.000
35	A	35	ASN	0	-0.023	-0.023	24.510	-0.209	-0.209	0.000	0.000	0.000
36	A	36	GLN	0	-0.057	-0.006	23.386	-0.450	-0.450	0.000	0.000	0.000
37	A	37	LYS	1	0.994	0.990	15.988	18.534	18.534	0.000	0.000	0.000
38	A	38	LEU	0	-0.019	-0.013	21.669	0.279	0.279	0.000	0.000	0.000
39	A	39	LYS	1	0.934	0.981	19.049	14.472	14.472	0.000	0.000	0.000
40	A	40	ILE	0	0.013	-0.002	21.721	0.419	0.419	0.000	0.000	0.000
41	A	41	LEU	0	-0.048	-0.031	23.227	-0.526	-0.526	0.000	0.000	0.000
42	A	42	GLU	-1	-0.789	-0.882	25.285	-9.999	-9.999	0.000	0.000	0.000
43	A	43	PHE	0	-0.006	-0.010	23.657	-0.036	-0.036	0.000	0.000	0.000
44	A	44	LYS	1	0.804	0.887	29.641	9.693	9.693	0.000	0.000	0.000
45	A	45	ASP	-1	-0.796	-0.898	33.195	-8.675	-8.675	0.000	0.000	0.000
46	A	46	VAL	0	-0.041	-0.038	35.791	0.023	0.023	0.000	0.000	0.000
47	A	47	THR	0	-0.034	-0.023	38.043	0.061	0.061	0.000	0.000	0.000
48	A	48	GLY	0	0.008	0.013	37.410	0.122	0.122	0.000	0.000	0.000
49	A	49	ASN	0	-0.016	-0.001	37.842	0.045	0.045	0.000	0.000	0.000
50	A	50	THR	0	0.049	0.010	33.880	-0.126	-0.126	0.000	0.000	0.000
51	A	51	GLU	-1	-0.950	-0.968	33.714	-8.275	-8.275	0.000	0.000	0.000
52	A	52	TRP	0	-0.040	-0.005	34.095	-0.229	-0.229	0.000	0.000	0.000
53	A	53	TRP	0	0.010	0.003	26.169	-0.311	-0.311	0.000	0.000	0.000
54	A	54	LEU	0	-0.009	0.012	28.782	0.056	0.056	0.000	0.000	0.000
55	A	55	ALA	0	0.001	0.000	25.944	-0.483	-0.483	0.000	0.000	0.000
56	A	56	GLU	-1	-0.876	-0.958	22.992	-12.571	-12.571	0.000	0.000	0.000
57	A	57	VAL	0	-0.032	-0.004	23.686	-0.486	-0.486	0.000	0.000	0.000
58	A	58	ASN	0	-0.006	-0.019	23.254	-0.537	-0.537	0.000	0.000	0.000
59	A	59	GLY	0	0.078	0.063	25.076	0.473	0.473	0.000	0.000	0.000
60	A	60	LYS	1	0.887	0.924	26.916	9.850	9.850	0.000	0.000	0.000
61	A	61	LYS	1	0.950	0.979	26.466	11.076	11.076	0.000	0.000	0.000
62	A	62	GLY	0	0.007	0.005	29.819	0.357	0.357	0.000	0.000	0.000
63	A	63	TYR	0	0.003	0.008	30.804	-0.440	-0.440	0.000	0.000	0.000
64	A	64	VAL	0	-0.006	-0.016	28.852	0.139	0.139	0.000	0.000	0.000
65	A	65	PRO	0	0.019	0.027	32.258	-0.066	-0.066	0.000	0.000	0.000
66	A	66	SER	0	0.029	0.000	30.906	-0.187	-0.187	0.000	0.000	0.000
67	A	67	ASN	0	0.023	0.000	31.248	-0.299	-0.299	0.000	0.000	0.000
68	A	68	TYR	0	-0.062	-0.030	31.620	0.053	0.053	0.000	0.000	0.000
69	A	69	ILE	0	-0.023	0.013	25.879	-0.394	-0.394	0.000	0.000	0.000
70	A	70	ARG	1	0.954	0.982	24.792	11.760	11.760	0.000	0.000	0.000
71	A	71	LYS	1	0.887	0.949	20.365	13.961	13.961	0.000	0.000	0.000
72	A	72	THR	0	-0.022	-0.016	17.383	0.306	0.306	0.000	0.000	0.000
73	A	73	GLU	-1	-0.842	-0.913	18.428	-14.872	-14.872	0.000	0.000	0.000
74	A	74	SER	0	-0.035	-0.038	19.304	1.052	1.052	0.000	0.000	0.000
75	A	75	GLY	0	-0.003	0.023	17.677	-0.351	-0.351	0.000	0.000	0.000
76	A	76	PRO	0	-0.005	0.001	12.920	-0.216	-0.216	0.000	0.000	0.000
77	A	77	SER	0	0.016	-0.003	8.445	1.335	1.335	0.000	0.000	0.000
78	A	78	SER	0	-0.061	-0.054	10.114	1.364	1.364	0.000	0.000	0.000
79	A	79	GLY	-1	-0.942	-0.934	8.627	-34.805	-34.805	0.000	0.000	0.000

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