FMO DATABASE

FMODB ID: G4651

Calculation Name: 3D33-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3D33

Chain ID: A

ChEMBL ID:

UniProt ID: A6KX32

Base Structure: X-ray

Registration Date: 2025-10-12

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	101
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-731692.438729
FMO2-HF: Nuclear repulsion	692392.710687
FMO2-HF: Total energy	-39299.728042
FMO2-MP2: Total energy	-39414.150131

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:34:PRO)

Summations of interaction energy for fragment #1(A:34:PRO)

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.
-141.991	-139.923	0.034	-1.084	-1.018	-0.006

Interaction energy analysis for fragmet #1(A:34:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.886

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	36	LYS	1	0.929	0.983	3.260	23.194	25.262	0.034	-1.084	-1.018	-0.006
4	A	37	ASP	-1	-0.895	-0.963	6.036	-24.673	-24.673	0.000	0.000	0.000	0.000
5	A	38	VAL	0	-0.077	-0.037	7.793	0.507	0.507	0.000	0.000	0.000	0.000
6	A	39	GLU	-1	-0.893	-0.940	11.574	-18.685	-18.685	0.000	0.000	0.000	0.000
7	A	40	LEU	0	-0.061	-0.039	13.522	0.954	0.954	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.864	-0.915	16.933	-14.989	-14.989	0.000	0.000	0.000	0.000
9	A	42	GLY	0	-0.026	-0.023	20.311	0.328	0.328	0.000	0.000	0.000	0.000
10	A	43	ARG	1	0.795	0.879	23.608	10.198	10.198	0.000	0.000	0.000	0.000
11	A	44	TRP	0	0.087	0.027	22.764	0.125	0.125	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.768	-0.876	24.783	-10.058	-10.058	0.000	0.000	0.000	0.000
13	A	46	ASP	-1	-0.809	-0.878	28.030	-9.931	-9.931	0.000	0.000	0.000	0.000
14	A	47	PRO	0	0.078	0.050	24.235	0.168	0.168	0.000	0.000	0.000	0.000
15	A	48	ILE	0	-0.022	-0.007	23.621	0.036	0.036	0.000	0.000	0.000	0.000
16	A	49	ARG	1	0.793	0.880	26.632	9.763	9.763	0.000	0.000	0.000	0.000
17	A	50	SER	0	-0.025	-0.026	28.901	0.061	0.061	0.000	0.000	0.000	0.000
18	A	51	ALA	0	-0.020	-0.020	27.949	-0.103	-0.103	0.000	0.000	0.000	0.000
19	A	52	ALA	0	-0.001	0.020	23.625	-0.329	-0.329	0.000	0.000	0.000	0.000
20	A	53	THR	0	-0.060	-0.034	23.364	-0.324	-0.324	0.000	0.000	0.000	0.000
21	A	54	ASN	0	-0.022	-0.022	16.403	-0.184	-0.184	0.000	0.000	0.000	0.000
22	A	55	CYS	0	-0.011	-0.005	17.642	0.845	0.845	0.000	0.000	0.000	0.000
23	A	56	PRO	0	-0.029	0.000	17.830	-0.743	-0.743	0.000	0.000	0.000	0.000
24	A	57	ILE	0	0.004	0.009	17.035	-0.629	-0.629	0.000	0.000	0.000	0.000
25	A	58	THR	0	0.022	0.014	12.055	-0.791	-0.791	0.000	0.000	0.000	0.000
26	A	59	VAL	0	0.039	0.001	12.445	0.580	0.580	0.000	0.000	0.000	0.000
27	A	60	PHE	0	0.010	0.018	7.297	-1.473	-1.473	0.000	0.000	0.000	0.000
28	A	61	THR	0	-0.027	-0.022	8.283	2.742	2.742	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.922	-0.963	5.948	-50.584	-50.584	0.000	0.000	0.000	0.000
30	A	63	GLY	0	0.010	0.006	7.087	4.273	4.273	0.000	0.000	0.000	0.000
31	A	64	TYR	0	-0.066	-0.054	8.986	0.828	0.828	0.000	0.000	0.000	0.000
32	A	65	LEU	0	-0.025	-0.011	11.292	2.439	2.439	0.000	0.000	0.000	0.000
33	A	66	LEU	0	0.028	0.023	11.159	-2.550	-2.550	0.000	0.000	0.000	0.000
34	A	67	THR	0	-0.031	-0.029	11.315	1.880	1.880	0.000	0.000	0.000	0.000
35	A	68	LEU	0	0.037	0.028	12.641	-1.045	-1.045	0.000	0.000	0.000	0.000
36	A	69	LYS	1	0.904	0.940	12.009	22.361	22.361	0.000	0.000	0.000	0.000
37	A	70	ASN	0	0.077	0.037	15.992	-0.332	-0.332	0.000	0.000	0.000	0.000
38	A	71	ALA	0	-0.040	-0.022	17.627	0.336	0.336	0.000	0.000	0.000	0.000
39	A	72	SER	0	-0.060	-0.049	19.456	0.525	0.525	0.000	0.000	0.000	0.000
40	A	73	PRO	0	-0.028	-0.013	22.599	0.142	0.142	0.000	0.000	0.000	0.000
41	A	74	ASP	-1	-0.800	-0.859	24.831	-11.296	-11.296	0.000	0.000	0.000	0.000
42	A	75	ARG	1	0.727	0.829	26.514	11.548	11.548	0.000	0.000	0.000	0.000
43	A	76	ASP	-1	-0.844	-0.907	27.334	-10.311	-10.311	0.000	0.000	0.000	0.000
44	A	77	MET	0	-0.058	-0.035	21.409	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	78	THR	0	-0.029	-0.017	26.621	0.206	0.206	0.000	0.000	0.000	0.000
46	A	79	ILE	0	-0.038	-0.010	19.868	-0.355	-0.355	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.851	0.903	23.072	11.473	11.473	0.000	0.000	0.000	0.000
48	A	81	ILE	0	-0.011	0.000	18.960	-0.601	-0.601	0.000	0.000	0.000	0.000
49	A	82	THR	0	-0.034	-0.021	22.540	0.766	0.766	0.000	0.000	0.000	0.000
50	A	83	ASP	-1	-0.763	-0.876	23.245	-12.450	-12.450	0.000	0.000	0.000	0.000
51	A	84	MET	0	0.006	-0.002	21.966	0.710	0.710	0.000	0.000	0.000	0.000
52	A	85	ALA	0	-0.025	0.011	24.882	0.370	0.370	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.805	0.880	27.457	10.720	10.720	0.000	0.000	0.000	0.000
54	A	87	GLY	0	0.016	0.027	28.244	0.387	0.387	0.000	0.000	0.000	0.000
55	A	88	GLY	0	-0.037	-0.017	28.733	0.287	0.287	0.000	0.000	0.000	0.000
56	A	89	VAL	0	-0.016	-0.016	26.748	-0.519	-0.519	0.000	0.000	0.000	0.000
57	A	90	VAL	0	-0.024	-0.008	22.542	0.307	0.307	0.000	0.000	0.000	0.000
58	A	91	TYR	0	-0.004	-0.009	22.551	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	92	GLU	-1	-0.856	-0.917	24.930	-10.638	-10.638	0.000	0.000	0.000	0.000
60	A	93	ASN	0	-0.042	-0.025	23.986	0.565	0.565	0.000	0.000	0.000	0.000
61	A	94	ASP	-1	-0.823	-0.871	26.318	-10.648	-10.648	0.000	0.000	0.000	0.000
62	A	95	ILE	0	-0.035	-0.024	22.924	0.018	0.018	0.000	0.000	0.000	0.000
63	A	96	PRO	0	0.011	0.000	27.024	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.881	-0.929	27.247	-10.557	-10.557	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.047	-0.028	26.620	-0.444	-0.444	0.000	0.000	0.000	0.000
66	A	99	GLN	0	-0.044	-0.033	25.254	-0.318	-0.318	0.000	0.000	0.000	0.000
67	A	100	SER	0	-0.045	-0.036	23.261	-0.690	-0.690	0.000	0.000	0.000	0.000
68	A	101	ALA	0	0.016	0.013	21.089	-0.557	-0.557	0.000	0.000	0.000	0.000
69	A	102	TYR	0	-0.054	-0.037	14.096	-0.749	-0.749	0.000	0.000	0.000	0.000
70	A	103	ILE	0	0.024	0.030	17.571	0.701	0.701	0.000	0.000	0.000	0.000
71	A	104	THR	0	-0.028	-0.011	14.624	-0.860	-0.860	0.000	0.000	0.000	0.000
72	A	105	ILE	0	0.010	0.009	16.113	1.135	1.135	0.000	0.000	0.000	0.000
73	A	106	SER	0	-0.029	-0.010	16.062	-1.509	-1.509	0.000	0.000	0.000	0.000
74	A	107	ILE	0	0.036	0.017	13.250	0.944	0.944	0.000	0.000	0.000	0.000
75	A	108	ALA	0	0.004	0.003	16.464	0.288	0.288	0.000	0.000	0.000	0.000
76	A	109	ASN	0	-0.043	-0.035	17.359	0.126	0.126	0.000	0.000	0.000	0.000
77	A	110	PHE	0	0.015	0.016	19.111	0.732	0.732	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.003	-0.012	20.405	-0.414	-0.414	0.000	0.000	0.000	0.000
79	A	112	ALA	0	-0.007	0.016	18.934	-0.483	-0.483	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.869	-0.922	19.089	-13.013	-13.013	0.000	0.000	0.000	0.000
81	A	114	GLU	-1	-0.948	-0.989	18.138	-17.502	-17.502	0.000	0.000	0.000	0.000
82	A	115	TYR	0	-0.039	-0.044	18.611	1.385	1.385	0.000	0.000	0.000	0.000
83	A	116	LYS	1	0.889	0.945	18.907	11.482	11.482	0.000	0.000	0.000	0.000
84	A	117	LEU	0	-0.039	-0.021	16.192	0.196	0.196	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.834	-0.913	19.873	-11.787	-11.787	0.000	0.000	0.000	0.000
86	A	119	ILE	0	0.001	0.001	17.838	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	120	THR	0	-0.042	-0.026	22.118	0.349	0.349	0.000	0.000	0.000	0.000
88	A	121	GLY	0	0.032	0.011	25.689	-0.168	-0.168	0.000	0.000	0.000	0.000
89	A	122	THR	0	-0.020	0.015	27.690	0.372	0.372	0.000	0.000	0.000	0.000
90	A	123	PRO	0	-0.021	-0.029	31.408	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	124	SER	0	-0.044	-0.036	30.848	0.088	0.088	0.000	0.000	0.000	0.000
92	A	125	GLY	0	0.049	0.030	26.698	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	126	HIS	0	-0.070	-0.034	25.031	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	127	LEU	0	0.020	0.026	19.321	0.041	0.041	0.000	0.000	0.000	0.000
95	A	128	THR	0	0.007	-0.007	21.063	0.183	0.183	0.000	0.000	0.000	0.000
96	A	129	GLY	0	0.065	0.042	16.863	-0.380	-0.380	0.000	0.000	0.000	0.000
97	A	130	TYR	0	-0.011	-0.017	16.189	1.086	1.086	0.000	0.000	0.000	0.000
98	A	131	PHE	0	0.007	-0.003	13.609	-1.545	-1.545	0.000	0.000	0.000	0.000
99	A	132	THR	0	0.037	0.026	14.458	0.761	0.761	0.000	0.000	0.000	0.000
100	A	133	LYS	1	0.708	0.876	13.862	15.348	15.348	0.000	0.000	0.000	0.000
101	A	134	GLU	-2	-1.723	-1.852	12.879	-41.054	-41.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:PRO)