FMO DATABASE

FMODB ID: N6KZQ

Calculation Name: 1A1D-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A1D

Chain ID: A

ChEMBL ID:

UniProt ID: P20436

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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1334320.805461
FMO2-HF: Nuclear repulsion	1275973.452378
FMO2-HF: Total energy	-58347.353082
FMO2-MP2: Total energy	-58516.21406

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.
-233.331	-234.367	16.668	-9.409	-6.222	-0.099

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 : 0.764 / q_NPA : 0.864

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	ASN	0	0.029	0.016	3.838	0.514	1.884	-0.007	-0.460	-0.903	0.000
67	A	67	ASP	-1	-0.852	-0.914	1.748	-124.344	-126.806	16.676	-8.947	-5.267	-0.099
68	A	68	THR	0	0.002	-0.018	5.221	3.942	3.998	-0.001	-0.002	-0.052	0.000
4	A	4	THR	0	0.003	0.007	5.745	4.883	4.883	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.072	-0.034	6.894	-2.038	-2.038	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.007	-0.024	8.787	1.171	1.171	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.851	-0.902	11.693	-22.131	-22.131	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.792	-0.821	13.430	-15.048	-15.048	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.012	0.014	17.005	0.065	0.065	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.017	0.011	18.752	0.469	0.469	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.021	0.011	23.292	0.319	0.319	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.011	-0.012	27.067	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.036	-0.015	29.060	0.261	0.261	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.958	-0.988	31.629	-8.306	-8.306	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.029	-0.023	31.767	-0.369	-0.369	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.833	-0.904	33.855	-8.189	-8.189	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.025	0.001	34.977	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.036	0.015	37.169	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.818	0.900	38.664	7.698	7.698	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.015	-0.003	35.466	0.171	0.171	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.010	-0.012	38.331	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.823	0.886	35.297	8.772	8.772	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.017	0.003	31.343	-0.276	-0.276	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.005	0.016	32.213	0.422	0.422	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.869	0.916	30.100	9.703	9.703	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.019	-0.010	25.390	0.287	0.287	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.808	-0.888	28.677	-10.678	-10.678	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.014	-0.003	25.451	0.247	0.247	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.002	0.009	25.880	-0.184	-0.184	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.024	-0.047	20.504	0.072	0.072	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.063	-0.052	22.640	0.481	0.481	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.055	-0.046	19.069	0.197	0.197	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.023	-0.014	17.320	0.089	0.089	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.922	22.698	-10.836	-10.836	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.077	-0.049	23.816	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.092	-0.037	20.380	-0.240	-0.240	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.940	0.968	22.806	10.680	10.680	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.006	0.003	21.067	-0.446	-0.446	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.023	-0.022	23.981	0.338	0.338	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.028	-0.032	22.783	-0.559	-0.559	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.798	-0.843	26.113	-10.128	-10.128	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.023	0.003	25.758	-0.525	-0.525	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.033	-0.001	28.284	0.718	0.718	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.031	0.006	30.253	-0.195	-0.195	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.868	-0.914	32.805	-8.859	-8.859	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.061	-0.026	28.305	0.021	0.021	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.032	0.011	25.403	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.008	0.016	29.523	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.007	0.012	27.876	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.025	-0.006	31.147	0.331	0.331	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.018	-0.001	31.872	-0.277	-0.277	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.076	-0.057	32.041	0.230	0.230	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.824	-0.890	28.720	-10.464	-10.464	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.040	-0.027	24.848	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.005	-0.014	23.001	0.050	0.050	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.003	0.013	17.278	-0.195	-0.195	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.046	-0.028	18.032	0.166	0.166	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.016	-0.011	12.145	-0.371	-0.371	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.019	-0.004	12.920	0.803	0.803	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.016	0.001	9.991	-2.317	-2.317	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.011	0.009	7.157	1.498	1.498	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.027	-0.020	8.107	2.652	2.652	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.031	0.016	10.073	-0.872	-0.872	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.028	-0.012	8.811	2.385	2.385	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.017	0.004	7.881	-4.421	-4.421	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.953	-0.966	5.659	-36.253	-36.253	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.054	-0.018	8.710	0.791	0.791	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.029	-0.033	9.557	2.843	2.843	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.005	0.004	12.071	2.260	2.260	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.809	-0.880	12.267	-20.703	-20.703	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.009	0.009	13.702	-1.204	-1.204	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.012	-0.002	13.959	1.795	1.795	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.033	0.018	14.957	0.946	0.946	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.086	-0.047	16.933	1.040	1.040	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.861	0.934	16.864	18.496	18.496	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.014	-0.008	20.646	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.063	0.023	20.683	0.141	0.141	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.921	0.949	21.943	13.752	13.752	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.003	0.008	22.086	-0.516	-0.516	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.033	0.036	19.694	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.055	-0.030	21.208	1.430	1.430	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.015	-0.016	21.883	-0.469	-0.469	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.009	-0.008	21.164	0.414	0.414	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.908	-0.949	17.608	-17.517	-17.517	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.807	0.893	14.769	20.540	20.540	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.054	-0.054	13.545	-1.754	-1.754	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.017	9.908	0.332	0.332	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.011	-0.018	12.985	0.636	0.636	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.827	-0.886	16.421	-17.348	-17.348	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.889	-0.908	14.782	-19.762	-19.762	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.078	-0.073	14.234	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.837	-0.911	19.555	-13.231	-13.231	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.048	-0.047	22.075	0.780	0.780	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.003	-0.002	17.695	-0.675	-0.675	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.035	0.018	19.711	1.082	1.082	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.013	-0.003	15.843	-1.188	-1.188	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.009	-0.002	18.545	1.046	1.046	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.033	-0.014	18.482	-0.774	-0.774	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.012	0.001	17.451	0.666	0.666	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.045	-0.029	19.523	0.294	0.294	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.787	0.887	22.428	11.202	11.202	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.025	0.019	16.581	-0.387	-0.387	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.821	-0.890	21.960	-10.068	-10.068	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.920	-0.961	21.913	-12.446	-12.446	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.010	0.002	24.879	0.446	0.446	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.045	-0.033	26.413	0.477	0.477	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.942	0.963	25.592	9.394	9.394	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.893	-0.935	23.183	-11.700	-11.700	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.061	-0.011	22.579	-0.517	-0.517	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.008	-0.008	18.111	0.295	0.295	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.013	0.010	22.314	-0.161	-0.161	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.015	-0.014	17.492	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.037	-0.037	20.844	0.172	0.172	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.017	0.000	15.128	-0.530	-0.530	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.031	-0.019	21.644	0.621	0.621	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.042	0.003	18.745	-0.388	-0.388	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.012	0.003	23.752	0.402	0.402	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.039	-0.014	26.531	0.490	0.490	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.046	-0.012	26.567	0.358	0.358	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.035	-0.016	25.719	-0.526	-0.526	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.014	0.014	18.474	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.846	0.912	23.710	10.816	10.816	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.031	0.026	17.103	0.131	0.131	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.846	-0.920	21.212	-11.068	-11.068	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.078	0.027	20.604	-0.197	-0.197	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.003	-0.006	19.586	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.035	0.013	16.230	-0.885	-0.885	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.900	0.931	15.761	13.441	13.441	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.007	-0.004	13.788	-1.473	-1.473	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.043	0.040	13.661	-1.087	-1.087	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.003	0.000	12.401	0.449	0.449	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.004	-0.007	8.803	0.339	0.339	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.007	0.012	10.624	-1.281	-1.281	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.884	0.951	12.835	17.179	17.179	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.001	-0.006	7.541	0.100	0.100	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.912	-0.955	13.084	-15.396	-15.396	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.024	-0.009	14.787	1.792	1.792	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.005	0.017	13.713	-1.522	-1.522	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.008	-0.009	12.849	1.477	1.477	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.007	0.003	14.695	-1.026	-1.026	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.027	-0.018	13.708	0.537	0.537	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.005	0.002	17.570	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.899	0.956	19.336	15.561	15.561	0.000	0.000	0.000	0.000
146	A	146	ARG	0	-0.051	-0.009	21.813	-2.288	-2.288	0.000	0.000	0.000	0.000

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