FMO DATABASE

FMODB ID: Q5Z3Y

Calculation Name: 1DQC-A-Other549

Preferred Name:

Target Type:

Ligand Name: amino group

Ligand 3-letter code: NH2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DQC

Chain ID: A

ChEMBL ID:

UniProt ID: P91818

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-453059.629229
FMO2-HF: Nuclear repulsion	421566.820209
FMO2-HF: Total energy	-31492.80902
FMO2-MP2: Total energy	-31576.949782

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:TYR)

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

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.
52.768	55.669	1.97	-1.41	-3.462	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.928

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	0.046	0.031	2.257	3.744	6.282	1.930	-1.391	-3.078	0.001
4	A	4	PHE	0	0.085	0.037	3.852	2.293	2.656	0.040	-0.019	-0.384	0.001
5	A	5	ARG	1	0.940	0.969	7.609	33.753	33.753	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.045	-0.020	9.873	0.796	0.796	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.010	0.014	12.552	1.725	1.725	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.956	0.975	13.943	13.813	13.813	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.010	-0.003	15.438	0.793	0.793	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	-0.005	10.093	-0.435	-0.435	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.028	-0.007	11.081	-1.994	-1.994	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.034	-0.002	11.267	1.108	1.108	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.032	-0.026	5.410	-2.930	-2.930	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.893	-0.938	7.605	-22.004	-22.004	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.998	-0.997	10.327	-17.634	-17.634	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.079	0.033	13.542	0.415	0.415	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.082	-0.048	17.104	-0.316	-0.316	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.057	0.016	15.210	0.416	0.416	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.016	0.004	18.831	0.702	0.702	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.046	0.008	19.088	-0.709	-0.709	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.085	0.031	18.240	0.240	0.240	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.023	-0.008	17.757	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.054	-0.031	23.092	0.651	0.651	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.023	0.013	25.441	-0.441	-0.441	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.018	-0.030	28.233	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.009	0.019	26.298	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.013	-0.005	22.189	-0.456	-0.456	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.035	0.002	17.242	0.075	0.075	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.020	0.017	18.700	0.287	0.287	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.036	0.012	14.077	0.392	0.392	0.000	0.000	0.000	0.000
31	A	32	LYS	1	1.015	1.014	9.828	18.026	18.026	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.019	-0.010	11.305	1.081	1.081	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.022	0.009	14.622	-0.264	-0.264	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.875	0.940	16.556	12.278	12.278	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.026	-0.018	20.164	-0.232	-0.232	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.835	-0.909	22.833	-11.336	-11.336	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.016	-0.004	25.813	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	40	CYS	0	-0.020	0.018	28.745	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.035	0.016	31.334	0.161	0.161	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.922	0.932	34.928	7.573	7.573	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.024	0.025	34.649	0.133	0.133	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.065	-0.013	33.789	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.056	0.018	26.278	-0.195	-0.195	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.038	0.002	25.768	0.205	0.205	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.010	-0.010	27.134	-0.491	-0.491	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.013	-0.008	22.988	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.023	-0.001	24.225	-0.332	-0.332	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.011	0.001	26.259	0.093	0.093	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.906	0.969	22.713	12.193	12.193	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.018	0.018	25.635	0.106	0.106	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.807	-0.922	31.097	-8.493	-8.493	0.000	0.000	0.000	0.000
52	A	55	TRP	0	0.036	0.006	33.251	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.052	0.025	32.779	-0.147	-0.147	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.058	-0.035	33.624	-0.185	-0.185	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.855	0.941	34.801	8.208	8.208	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.040	0.020	29.800	-0.087	-0.087	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.038	0.032	29.355	-0.325	-0.325	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.010	-0.010	25.626	0.214	0.214	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.040	-0.027	24.344	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.011	-0.005	22.166	0.476	0.476	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.050	-0.024	25.171	0.378	0.378	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.886	0.927	27.090	10.850	10.850	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.854	-0.928	30.333	-9.650	-9.650	0.000	0.000	0.000	0.000
64	A	69	HIS	0	-0.011	0.004	30.743	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.018	0.022	29.867	0.188	0.188	0.000	0.000	0.000	0.000
66	A	71	TRP	0	-0.052	-0.037	25.588	-0.271	-0.271	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.894	0.944	30.694	10.024	10.024	0.000	0.000	0.000	0.000
68	A	73	THR	-1	-0.880	-0.928	27.002	-11.268	-11.268	0.000	0.000	0.000	0.000

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