FMO DATABASE

FMODB ID: N8R7Q

Calculation Name: 1D4B-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D4B

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UHD4

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
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	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-795592.812542
FMO2-HF: Nuclear repulsion	747328.524458
FMO2-HF: Total energy	-48264.288083
FMO2-MP2: Total energy	-48404.231878

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:MET)

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

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.
-31.908	-28.242	0.455	-2.334	-1.787	-0.018

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

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

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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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	-0.045	-0.013	2.804	-21.331	-17.665	0.455	-2.334	-1.787	-0.018
4	A	4	LEU	0	0.011	0.006	5.486	1.105	1.105	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.026	-0.030	7.060	1.044	1.044	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.010	0.012	7.237	0.898	0.898	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.010	-0.011	8.599	2.777	2.777	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.014	0.021	8.961	-2.295	-2.295	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.003	0.006	10.896	1.593	1.593	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.052	-0.036	13.765	1.067	1.067	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.852	-0.931	13.360	-22.220	-22.220	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.007	-0.012	16.513	1.139	1.139	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.021	0.004	17.139	0.663	0.663	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.914	0.948	20.123	12.698	12.698	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.015	0.017	23.638	0.420	0.420	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.018	0.006	25.379	0.061	0.061	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.000	0.008	25.996	0.154	0.154	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.034	-0.028	28.550	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.013	0.016	29.513	0.286	0.286	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.018	0.008	32.561	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.021	-0.006	35.316	0.064	0.064	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.993	-1.008	37.459	-7.372	-7.372	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.020	0.007	41.219	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.039	0.042	44.026	0.147	0.147	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.934	0.941	41.929	6.932	6.932	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.943	0.967	47.739	6.361	6.361	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.033	0.038	51.853	0.029	0.029	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.000	-0.007	53.784	0.063	0.063	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.020	0.004	57.548	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.033	-0.011	60.407	0.051	0.051	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.034	0.020	63.376	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.028	-0.005	66.361	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.049	0.029	63.367	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.010	-0.010	59.610	0.054	0.054	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.001	-0.007	62.417	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.984	0.995	56.925	5.439	5.439	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.039	-0.025	58.647	0.084	0.084	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.075	0.051	59.572	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.941	0.946	56.830	5.606	5.606	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.089	0.049	61.441	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.104	-0.072	61.013	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.725	-0.846	64.417	-4.621	-4.621	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.009	-0.007	65.377	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.895	0.953	61.341	5.154	5.154	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.905	0.923	63.402	4.954	4.954	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.009	0.000	65.971	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.058	0.042	68.749	0.043	0.043	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.953	0.973	59.895	5.123	5.123	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.833	0.907	65.531	4.754	4.754	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.043	0.043	62.683	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.028	-0.020	63.708	0.039	0.039	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.015	0.002	63.007	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.005	0.007	64.912	0.091	0.091	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.031	-0.001	65.087	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.005	0.000	67.022	0.070	0.070	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.985	0.993	67.042	4.496	4.496	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.044	0.019	68.527	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.911	-0.961	70.992	-4.271	-4.271	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.017	-0.005	65.825	0.031	0.031	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.053	0.031	68.974	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.028	0.008	71.066	0.023	0.023	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.943	0.976	68.151	4.653	4.653	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.006	-0.018	69.333	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.020	0.012	70.821	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.925	-0.976	74.158	-4.150	-4.150	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.101	-0.038	71.069	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.087	-0.023	70.335	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.012	-0.011	74.813	0.060	0.060	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.000	0.020	77.706	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.010	-0.020	78.261	0.082	0.082	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.008	0.014	79.439	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.021	-0.018	78.408	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.061	-0.023	73.175	0.029	0.029	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.003	0.008	71.582	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.015	0.022	68.101	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.031	-0.016	66.166	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.028	0.017	59.829	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.863	-0.944	59.849	-5.319	-5.319	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.991	-0.996	55.489	-5.796	-5.796	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.881	-0.936	55.919	-5.771	-5.771	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.044	-0.005	57.658	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.019	0.007	60.305	0.083	0.083	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.060	-0.051	63.002	0.033	0.033	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.003	0.002	64.944	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.911	-0.958	68.189	-4.494	-4.494	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.024	-0.013	69.824	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.981	-1.007	66.071	-4.873	-4.873	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.862	-0.939	64.635	-5.077	-5.077	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.048	-0.013	63.805	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.011	-0.021	61.496	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.090	-0.031	60.504	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.021	0.001	59.695	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.041	-0.015	57.061	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.918	-0.948	50.283	-6.283	-6.283	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.996	-0.998	53.612	-5.624	-5.624	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.855	-0.919	54.225	-5.628	-5.628	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.145	-0.108	56.533	0.102	0.102	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.043	0.010	59.370	0.051	0.051	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.024	-0.025	61.112	0.075	0.075	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.035	0.007	63.594	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.030	0.013	67.297	0.024	0.024	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.002	-0.002	68.531	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.003	0.005	72.860	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.037	0.014	73.779	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.002	-0.007	73.906	0.048	0.048	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.019	0.001	70.134	0.057	0.057	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.007	-0.003	66.946	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.026	0.020	62.931	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.029	-0.018	63.773	0.054	0.054	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.003	0.004	60.237	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.056	-0.049	58.691	0.053	0.053	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.979	0.987	50.772	6.090	6.090	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.027	-0.006	54.120	0.069	0.069	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.023	0.015	50.678	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.012	-0.010	46.097	0.069	0.069	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.001	0.005	49.388	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.008	-0.001	50.312	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.009	0.000	52.269	0.043	0.043	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.072	-0.025	50.401	0.016	0.016	0.000	0.000	0.000	0.000
120	A	120	HIS	0	0.035	-0.002	49.562	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.060	-0.014	49.767	-0.149	-0.149	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.081	0.050	50.923	-0.264	-0.264	0.000	0.000	0.000	0.000

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