FMO DATABASE

FMODB ID: R4668

Calculation Name: 1C01-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C01

Chain ID: A

ChEMBL ID:

UniProt ID: P80915

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-453638.393485
FMO2-HF: Nuclear repulsion	423891.521422
FMO2-HF: Total energy	-29746.872063
FMO2-MP2: Total energy	-29829.763575

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:SER)

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

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.
-7.59	-9.453	46.389	-22.363	-22.159	-0.123

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.775 / q_NPA : 0.871

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	PHE	0	0.049	0.020	3.824	3.195	4.564	-0.021	-0.604	-0.743	-0.002
19	A	19	SER	0	0.038	-0.002	4.194	-5.680	-5.605	-0.001	-0.024	-0.049	0.000
20	A	20	LYS	1	0.918	0.972	4.865	19.321	19.306	-0.001	-0.006	0.023	0.000
21	A	76	CYS	-1	-0.848	-0.918	5.088	-44.340	-44.256	-0.002	-0.002	-0.080	0.000
34	A	34	PHE	0	-0.017	-0.005	2.521	-4.487	-4.007	2.987	-1.212	-2.256	-0.011
35	A	35	SER	0	0.018	0.010	4.254	3.909	4.103	-0.001	-0.063	-0.130	0.000
36	A	36	TYR	0	0.021	0.010	2.408	-22.831	-18.835	4.936	-4.359	-4.573	-0.029
37	A	37	THR	0	0.023	-0.007	1.891	3.652	-1.555	13.244	-3.945	-4.092	0.011
38	A	38	GLY	0	0.038	0.047	2.867	-14.519	-12.150	0.321	-1.343	-1.347	-0.012
39	A	39	GLN	0	-0.018	-0.003	2.477	-0.630	1.879	3.736	-2.303	-3.941	-0.006
40	A	40	THR	0	-0.007	-0.003	1.617	-28.042	-36.635	20.726	-8.152	-3.981	-0.070
41	A	41	ALA	0	0.008	0.011	3.953	-1.855	-1.727	0.000	-0.024	-0.103	0.000
72	A	74	ILE	0	-0.036	-0.028	2.691	-4.413	-3.665	0.465	-0.326	-0.887	-0.004
4	A	4	THR	0	-0.043	-0.047	6.483	0.818	0.818	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.018	0.003	9.963	0.841	0.841	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.002	0.003	12.733	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.031	-0.037	16.899	0.080	0.080	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.031	0.037	20.154	0.355	0.355	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.034	-0.017	22.371	0.097	0.097	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.129	0.051	19.592	-0.127	-0.127	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.093	-0.071	13.943	-0.582	-0.582	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.039	-0.021	17.551	-0.126	-0.126	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.064	0.032	19.841	0.436	0.436	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.939	0.980	19.056	14.223	14.223	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.033	0.019	15.338	-0.447	-0.447	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.872	-0.931	14.085	-21.556	-21.556	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.959	0.964	8.930	26.810	26.810	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.005	0.010	8.986	1.158	1.158	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.036	0.034	7.431	4.111	4.111	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.039	-0.029	9.023	-1.828	-1.828	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.028	-0.011	10.982	1.192	1.192	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.005	-0.018	12.765	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.031	0.032	11.773	0.909	0.909	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.002	0.011	15.538	1.319	1.319	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.043	-0.025	15.222	1.803	1.803	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.940	0.992	17.594	13.475	13.475	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.032	0.024	18.446	0.774	0.774	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.005	0.009	16.079	0.389	0.389	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.059	-0.062	11.868	-0.547	-0.547	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.836	-0.905	9.140	-29.917	-29.917	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.031	-0.028	5.685	4.047	4.047	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.007	0.016	9.388	-0.644	-0.644	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.030	0.018	11.676	0.319	0.319	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.015	-0.008	15.004	0.351	0.351	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.070	0.046	18.032	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.008	-0.013	17.342	-1.077	-1.077	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.034	0.008	15.833	0.284	0.284	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.016	0.009	15.305	0.420	0.420	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.005	-0.022	18.152	1.013	1.013	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.022	0.008	17.954	-0.421	-0.421	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.011	0.013	13.537	-0.326	-0.326	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.007	-0.011	14.732	0.973	0.973	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.004	-0.009	12.401	0.862	0.862	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.956	0.988	8.812	26.450	26.450	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.014	0.006	6.425	1.793	1.793	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.056	0.018	5.888	-4.268	-4.268	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.009	-0.021	6.822	1.818	1.818	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.028	-0.012	6.385	-1.351	-1.351	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.010	0.002	7.338	3.024	3.024	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.976	0.987	9.429	19.103	19.103	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.025	0.024	11.466	1.746	1.746	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.014	0.005	16.785	0.322	0.322	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.091	0.029	17.653	-0.706	-0.706	0.000	0.000	0.000	0.000
65	A	67	PHE	0	-0.025	-0.002	14.312	-0.540	-0.540	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.049	0.035	17.124	0.806	0.806	0.000	0.000	0.000	0.000
67	A	69	TRP	0	-0.076	-0.043	14.207	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.848	0.928	16.524	17.369	17.369	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.059	-0.047	13.713	-0.314	-0.314	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.010	0.011	7.123	0.225	0.225	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.020	0.003	8.442	-0.112	-0.112	0.000	0.000	0.000	0.000
73	A	75	GLN	0	0.039	0.033	5.489	4.657	4.657	0.000	0.000	0.000	0.000

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