FMO DATABASE

FMODB ID: M2N4Z

Calculation Name: 4DRB-C-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DRB

Chain ID: C

ChEMBL ID:

UniProt ID: Q8N2Z9

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	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-793943.927644
FMO2-HF: Nuclear repulsion	743912.073737
FMO2-HF: Total energy	-50031.853907
FMO2-MP2: Total energy	-50174.917162

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(C:675:LYS)

Summations of interaction energy for fragment #1(C:675:LYS)

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.
-306.49	-303.137	4.559	-4.266	-3.645	-0.053

Interaction energy analysis for fragmet #1(C:675:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.768 / q_NPA : 1.872

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	C	677	ASP	-1	-0.825	-0.906	2.053	-112.224	-108.880	4.560	-4.254	-3.649	-0.053
4	C	678	TRP	0	-0.004	-0.002	4.912	-5.341	-5.332	-0.001	-0.012	0.004	0.000
5	C	679	PHE	0	0.014	0.017	7.150	3.267	3.267	0.000	0.000	0.000	0.000
6	C	680	LEU	0	0.009	-0.004	9.165	-3.816	-3.816	0.000	0.000	0.000	0.000
7	C	681	SER	0	-0.038	-0.054	10.813	2.767	2.767	0.000	0.000	0.000	0.000
8	C	682	GLU	-1	-0.805	-0.918	12.082	-39.797	-39.797	0.000	0.000	0.000	0.000
9	C	683	GLU	-1	-0.873	-0.931	14.794	-30.371	-30.371	0.000	0.000	0.000	0.000
10	C	684	GLU	-1	-0.776	-0.860	9.589	-57.827	-57.827	0.000	0.000	0.000	0.000
11	C	685	PHE	0	0.042	0.018	14.461	2.164	2.164	0.000	0.000	0.000	0.000
12	C	686	LYS	1	0.825	0.897	17.167	35.242	35.242	0.000	0.000	0.000	0.000
13	C	687	LEU	0	-0.030	-0.009	15.590	1.800	1.800	0.000	0.000	0.000	0.000
14	C	688	TRP	0	0.054	0.022	16.514	1.688	1.688	0.000	0.000	0.000	0.000
15	C	689	ASN	0	-0.027	-0.028	18.506	2.647	2.647	0.000	0.000	0.000	0.000
16	C	690	ARG	1	0.903	0.967	20.922	29.523	29.523	0.000	0.000	0.000	0.000
17	C	691	LEU	0	-0.035	0.004	18.703	0.820	0.820	0.000	0.000	0.000	0.000
18	C	692	TYR	0	0.001	-0.012	16.502	0.306	0.306	0.000	0.000	0.000	0.000
19	C	693	ARG	1	0.819	0.934	20.877	26.472	26.472	0.000	0.000	0.000	0.000
20	C	694	LEU	0	0.055	0.046	22.475	0.580	0.580	0.000	0.000	0.000	0.000
21	C	695	ARG	1	0.810	0.883	25.279	23.515	23.515	0.000	0.000	0.000	0.000
22	C	696	ASP	-1	-0.809	-0.900	28.784	-19.487	-19.487	0.000	0.000	0.000	0.000
23	C	697	SER	0	-0.052	-0.020	31.906	0.438	0.438	0.000	0.000	0.000	0.000
24	C	698	ASP	-1	-0.854	-0.924	28.667	-20.975	-20.975	0.000	0.000	0.000	0.000
25	C	699	GLU	-1	-0.977	-0.989	32.192	-17.325	-17.325	0.000	0.000	0.000	0.000
26	C	700	ILE	0	-0.013	-0.006	28.657	0.221	0.221	0.000	0.000	0.000	0.000
27	C	701	LYS	1	0.853	0.915	28.792	19.231	19.231	0.000	0.000	0.000	0.000
28	C	702	GLU	-1	-0.939	-0.982	26.308	-22.852	-22.852	0.000	0.000	0.000	0.000
29	C	703	ILE	0	-0.010	-0.001	24.452	0.652	0.652	0.000	0.000	0.000	0.000
30	C	704	THR	0	0.000	0.007	25.053	-0.720	-0.720	0.000	0.000	0.000	0.000
31	C	705	LEU	0	0.010	-0.015	22.680	0.207	0.207	0.000	0.000	0.000	0.000
32	C	706	PRO	0	0.008	-0.010	27.015	-0.152	-0.152	0.000	0.000	0.000	0.000
33	C	707	GLN	0	-0.070	-0.019	26.329	0.698	0.698	0.000	0.000	0.000	0.000
34	C	708	VAL	0	0.038	0.009	29.138	0.441	0.441	0.000	0.000	0.000	0.000
35	C	709	GLN	0	0.019	0.029	32.012	0.090	0.090	0.000	0.000	0.000	0.000
36	C	710	PHE	0	-0.036	-0.024	32.732	0.114	0.114	0.000	0.000	0.000	0.000
37	C	711	SER	0	0.015	-0.008	37.319	0.196	0.196	0.000	0.000	0.000	0.000
38	C	712	SER	0	-0.027	-0.012	40.653	0.198	0.198	0.000	0.000	0.000	0.000
39	C	713	LEU	0	-0.027	-0.006	36.511	0.333	0.333	0.000	0.000	0.000	0.000
40	C	714	GLN	0	-0.045	-0.037	40.619	0.051	0.051	0.000	0.000	0.000	0.000
41	C	715	ASN	0	-0.038	-0.022	40.586	0.329	0.329	0.000	0.000	0.000	0.000
42	C	716	GLU	-1	-0.925	-0.945	38.062	-15.603	-15.603	0.000	0.000	0.000	0.000
43	C	717	GLU	-1	-0.883	-0.922	33.769	-18.265	-18.265	0.000	0.000	0.000	0.000
44	C	718	ASN	0	-0.038	-0.032	32.731	0.286	0.286	0.000	0.000	0.000	0.000
45	C	719	LYS	1	0.859	0.912	33.572	17.557	17.557	0.000	0.000	0.000	0.000
46	C	720	PRO	0	-0.045	-0.012	29.850	0.228	0.228	0.000	0.000	0.000	0.000
47	C	721	ALA	0	0.031	0.026	32.677	0.138	0.138	0.000	0.000	0.000	0.000
48	C	722	GLN	0	0.063	0.029	33.870	-0.193	-0.193	0.000	0.000	0.000	0.000
49	C	723	GLU	-1	-0.840	-0.906	35.817	-16.384	-16.384	0.000	0.000	0.000	0.000
50	C	724	SER	0	-0.047	-0.023	38.382	0.585	0.585	0.000	0.000	0.000	0.000
51	C	725	THR	0	-0.093	-0.049	34.846	-0.136	-0.136	0.000	0.000	0.000	0.000
52	C	726	THR	0	0.046	0.029	36.205	-0.321	-0.321	0.000	0.000	0.000	0.000
53	C	727	GLY	0	0.033	0.023	34.397	-0.252	-0.252	0.000	0.000	0.000	0.000
54	C	728	ILE	0	-0.041	-0.027	30.168	-0.599	-0.599	0.000	0.000	0.000	0.000
55	C	729	HIS	0	0.018	0.009	28.818	0.213	0.213	0.000	0.000	0.000	0.000
56	C	730	GLN	0	0.019	0.004	29.162	-0.693	-0.693	0.000	0.000	0.000	0.000
57	C	731	LEU	0	-0.015	-0.013	24.808	0.457	0.457	0.000	0.000	0.000	0.000
58	C	732	SER	0	0.004	0.003	29.315	0.096	0.096	0.000	0.000	0.000	0.000
59	C	733	LEU	0	-0.005	-0.014	28.191	-0.314	-0.314	0.000	0.000	0.000	0.000
60	C	734	SER	0	-0.015	-0.006	32.175	0.131	0.131	0.000	0.000	0.000	0.000
61	C	735	GLU	-1	-0.900	-0.950	35.503	-16.399	-16.399	0.000	0.000	0.000	0.000
62	C	736	TRP	0	0.012	0.002	32.571	0.499	0.499	0.000	0.000	0.000	0.000
63	C	737	ARG	1	0.969	0.985	35.806	14.492	14.492	0.000	0.000	0.000	0.000
64	C	738	LEU	0	-0.003	-0.006	37.657	0.137	0.137	0.000	0.000	0.000	0.000
65	C	739	TRP	0	-0.005	0.002	34.943	0.198	0.198	0.000	0.000	0.000	0.000
66	C	740	GLN	0	-0.047	-0.034	32.195	-0.742	-0.742	0.000	0.000	0.000	0.000
67	C	741	ASP	-1	-0.768	-0.850	35.832	-15.219	-15.219	0.000	0.000	0.000	0.000
68	C	742	HIS	1	0.822	0.882	36.510	15.446	15.446	0.000	0.000	0.000	0.000
69	C	743	PRO	0	0.000	0.015	32.257	-0.365	-0.365	0.000	0.000	0.000	0.000
70	C	744	LEU	0	0.034	0.021	29.437	0.072	0.072	0.000	0.000	0.000	0.000
71	C	745	PRO	0	0.001	-0.008	27.803	-0.307	-0.307	0.000	0.000	0.000	0.000
72	C	746	THR	0	-0.001	0.011	24.011	-0.596	-0.596	0.000	0.000	0.000	0.000
73	C	747	HIS	0	-0.036	-0.016	17.933	1.228	1.228	0.000	0.000	0.000	0.000
74	C	748	GLN	0	-0.003	-0.024	15.223	-0.233	-0.233	0.000	0.000	0.000	0.000
75	C	749	VAL	0	-0.032	-0.009	18.726	-0.737	-0.737	0.000	0.000	0.000	0.000
76	C	750	ASP	-1	-0.869	-0.919	21.527	-21.690	-21.690	0.000	0.000	0.000	0.000
77	C	751	HIS	0	0.000	-0.005	25.124	-0.474	-0.474	0.000	0.000	0.000	0.000
78	C	752	SER	0	0.044	0.014	26.121	0.659	0.659	0.000	0.000	0.000	0.000
79	C	753	ASP	-1	-0.802	-0.897	27.959	-18.430	-18.430	0.000	0.000	0.000	0.000
80	C	754	ARG	1	0.998	0.998	25.811	21.676	21.676	0.000	0.000	0.000	0.000
81	C	755	CYS	0	-0.106	-0.041	28.783	0.278	0.278	0.000	0.000	0.000	0.000
82	C	756	ARG	1	0.855	0.900	29.710	19.199	19.199	0.000	0.000	0.000	0.000
83	C	757	HIS	0	0.015	0.006	33.757	0.174	0.174	0.000	0.000	0.000	0.000
84	C	758	PHE	0	0.007	0.013	32.561	0.384	0.384	0.000	0.000	0.000	0.000
85	C	759	ILE	0	0.008	0.000	32.135	0.322	0.322	0.000	0.000	0.000	0.000
86	C	760	GLY	0	0.033	0.015	36.209	0.377	0.377	0.000	0.000	0.000	0.000
87	C	761	LEU	0	0.029	0.011	38.078	0.364	0.364	0.000	0.000	0.000	0.000
88	C	762	MET	0	-0.055	-0.017	37.060	0.365	0.365	0.000	0.000	0.000	0.000
89	C	763	GLN	0	-0.074	-0.047	39.183	0.425	0.425	0.000	0.000	0.000	0.000
90	C	764	MET	0	-0.005	0.013	42.235	0.169	0.169	0.000	0.000	0.000	0.000
91	C	765	ILE	0	-0.014	-0.017	41.410	0.239	0.239	0.000	0.000	0.000	0.000
92	C	766	GLU	-1	-0.885	-0.937	44.012	-13.055	-13.055	0.000	0.000	0.000	0.000
93	C	767	GLY	0	-0.033	-0.016	45.711	0.268	0.268	0.000	0.000	0.000	0.000
94	C	768	MET	0	0.033	0.031	47.993	0.177	0.177	0.000	0.000	0.000	0.000
95	C	769	ARG	1	0.768	0.879	43.336	13.648	13.648	0.000	0.000	0.000	0.000
96	C	770	HIS	0	-0.087	-0.056	49.098	0.217	0.217	0.000	0.000	0.000	0.000
97	C	771	GLU	-1	-0.743	-0.817	52.952	-11.510	-11.510	0.000	0.000	0.000	0.000
98	C	772	GLU	-1	-1.048	-1.025	55.035	-10.355	-10.355	0.000	0.000	0.000	0.000
99	C	773	GLY	0	-0.009	-0.021	57.990	-0.028	-0.028	0.000	0.000	0.000	0.000
100	C	774	GLU	-1	-0.905	-0.943	58.368	-10.676	-10.676	0.000	0.000	0.000	0.000
101	C	775	CYS	0	-0.073	-0.027	52.981	-0.149	-0.149	0.000	0.000	0.000	0.000
102	C	776	SER	0	-0.041	-0.065	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	777	TYR	0	-0.002	-0.021	47.640	-0.038	-0.038	0.000	0.000	0.000	0.000
104	C	778	GLU	-1	-0.927	-0.955	52.066	-10.994	-10.994	0.000	0.000	0.000	0.000
105	C	779	LEU	0	-0.005	0.001	54.831	0.109	0.109	0.000	0.000	0.000	0.000
106	C	780	GLU	-1	-1.005	-1.003	51.037	-11.960	-11.960	0.000	0.000	0.000	0.000
107	C	781	VAL	0	-0.034	-0.026	50.778	-0.084	-0.084	0.000	0.000	0.000	0.000
108	C	782	GLU	-1	-0.929	-0.960	54.112	-10.293	-10.293	0.000	0.000	0.000	0.000
109	C	783	SER	0	-0.051	-0.032	57.422	0.093	0.093	0.000	0.000	0.000	0.000
110	C	784	TYR	0	-0.115	-0.057	54.695	0.144	0.144	0.000	0.000	0.000	0.000
111	C	785	LEU	0	-0.015	0.007	55.410	-0.152	-0.152	0.000	0.000	0.000	0.000
112	C	786	GLN	0	-0.058	-0.031	56.345	0.144	0.144	0.000	0.000	0.000	0.000
113	C	787	MET	0	-0.021	-0.017	56.998	-0.131	-0.131	0.000	0.000	0.000	0.000
114	C	788	GLU	-1	-0.935	-0.972	57.914	-10.457	-10.457	0.000	0.000	0.000	0.000
115	C	789	ASP	-1	-0.977	-0.979	52.899	-11.630	-11.630	0.000	0.000	0.000	0.000
116	C	790	VAL	-1	-1.022	-0.997	53.308	-11.322	-11.322	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:675:LYS)