FMO DATABASE

FMODB ID: 65K3Z

Calculation Name: 6DPS-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6DPS

Chain ID: D

ChEMBL ID:

UniProt ID: C6S7X6

Base Structure: X-ray

Registration Date: 2025-10-06

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	123
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-998147.914381
FMO2-HF: Nuclear repulsion	950203.011567
FMO2-HF: Total energy	-47944.902815
FMO2-MP2: Total energy	-48085.469888

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(D:1:ALA)

Summations of interaction energy for fragment #1(D:1:ALA)

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.
-128.562	-127.194	-0.025	-0.401	-0.943	-0.003

Interaction energy analysis for fragmet #1(D:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.883

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	D	3	ASP	-1	-0.876	-0.926	3.766	-28.962	-27.594	-0.025	-0.401	-0.943	-0.003
4	D	4	LEU	0	-0.036	-0.022	7.123	0.101	0.101	0.000	0.000	0.000	0.000
5	D	5	LEU	0	-0.008	0.017	9.755	1.459	1.459	0.000	0.000	0.000	0.000
6	D	6	PRO	0	0.021	0.033	13.451	-0.762	-0.762	0.000	0.000	0.000	0.000
7	D	7	PRO	0	0.068	0.021	15.582	0.137	0.137	0.000	0.000	0.000	0.000
8	D	8	GLU	-1	-0.853	-0.934	17.973	-15.801	-15.801	0.000	0.000	0.000	0.000
9	D	9	LYS	1	0.865	0.919	17.543	15.959	15.959	0.000	0.000	0.000	0.000
10	D	10	ALA	0	-0.009	0.013	15.726	0.008	0.008	0.000	0.000	0.000	0.000
11	D	11	PHE	0	-0.002	-0.017	16.545	0.283	0.283	0.000	0.000	0.000	0.000
12	D	12	VAL	0	-0.034	-0.005	21.194	0.314	0.314	0.000	0.000	0.000	0.000
13	D	13	PRO	0	-0.003	0.008	24.183	0.300	0.300	0.000	0.000	0.000	0.000
14	D	14	GLU	-1	-0.903	-0.944	27.527	-10.104	-10.104	0.000	0.000	0.000	0.000
15	D	15	LEU	0	-0.007	0.007	30.914	0.065	0.065	0.000	0.000	0.000	0.000
16	D	16	ALA	0	-0.018	-0.010	34.381	0.122	0.122	0.000	0.000	0.000	0.000
17	D	17	VAL	0	-0.010	0.002	37.621	-0.016	-0.016	0.000	0.000	0.000	0.000
18	D	18	ALA	0	0.010	-0.002	40.617	0.098	0.098	0.000	0.000	0.000	0.000
19	D	19	ASP	-1	-0.841	-0.925	43.990	-6.727	-6.727	0.000	0.000	0.000	0.000
20	D	20	ASP	-1	-0.957	-0.973	43.703	-7.331	-7.331	0.000	0.000	0.000	0.000
21	D	21	GLY	0	0.015	0.006	42.438	-0.016	-0.016	0.000	0.000	0.000	0.000
22	D	22	VAL	0	-0.009	0.001	36.504	-0.035	-0.035	0.000	0.000	0.000	0.000
23	D	23	ASN	0	-0.047	-0.030	35.649	-0.304	-0.304	0.000	0.000	0.000	0.000
24	D	24	VAL	0	0.033	0.021	30.401	-0.046	-0.046	0.000	0.000	0.000	0.000
25	D	25	ARG	1	0.854	0.915	30.205	9.583	9.583	0.000	0.000	0.000	0.000
26	D	26	PHE	0	0.046	0.008	24.962	-0.056	-0.056	0.000	0.000	0.000	0.000
27	D	27	ARG	1	0.968	0.982	23.859	12.745	12.745	0.000	0.000	0.000	0.000
28	D	28	ILE	0	-0.052	-0.024	19.227	-0.333	-0.333	0.000	0.000	0.000	0.000
29	D	29	ALA	0	-0.004	0.011	17.025	0.149	0.149	0.000	0.000	0.000	0.000
30	D	30	ASP	-1	-0.864	-0.946	17.231	-16.668	-16.668	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.019	-0.010	13.280	-1.253	-1.253	0.000	0.000	0.000	0.000
32	D	32	TYR	0	-0.010	0.002	12.074	-2.238	-2.238	0.000	0.000	0.000	0.000
33	D	33	TYR	0	-0.012	-0.037	14.546	0.715	0.715	0.000	0.000	0.000	0.000
34	D	34	MET	0	-0.006	0.008	18.407	-0.326	-0.326	0.000	0.000	0.000	0.000
35	D	35	TYR	0	-0.010	-0.036	18.587	0.298	0.298	0.000	0.000	0.000	0.000
36	D	36	GLN	0	0.004	-0.015	23.274	0.333	0.333	0.000	0.000	0.000	0.000
37	D	37	ALA	0	-0.026	-0.016	27.004	0.280	0.280	0.000	0.000	0.000	0.000
38	D	38	LYS	1	0.887	0.950	23.649	13.126	13.126	0.000	0.000	0.000	0.000
39	D	39	ILE	0	-0.018	0.013	26.038	-0.021	-0.021	0.000	0.000	0.000	0.000
40	D	40	VAL	0	-0.043	-0.025	28.584	0.440	0.440	0.000	0.000	0.000	0.000
41	D	41	GLY	0	0.063	0.048	31.709	-0.139	-0.139	0.000	0.000	0.000	0.000
42	D	42	LYS	1	0.856	0.912	34.449	9.020	9.020	0.000	0.000	0.000	0.000
43	D	43	THR	0	0.000	-0.018	36.763	-0.131	-0.131	0.000	0.000	0.000	0.000
44	D	44	ASP	-1	-0.919	-0.940	39.365	-7.511	-7.511	0.000	0.000	0.000	0.000
45	D	45	PRO	0	0.067	0.015	41.462	0.012	0.012	0.000	0.000	0.000	0.000
46	D	46	ALA	0	0.020	0.036	42.261	-0.110	-0.110	0.000	0.000	0.000	0.000
47	D	47	ASP	-1	-0.932	-0.975	42.213	-7.333	-7.333	0.000	0.000	0.000	0.000
48	D	48	LEU	0	0.012	0.008	42.934	0.194	0.194	0.000	0.000	0.000	0.000
49	D	49	LEU	0	-0.008	0.010	37.975	0.070	0.070	0.000	0.000	0.000	0.000
50	D	50	GLY	0	0.008	0.008	41.980	0.082	0.082	0.000	0.000	0.000	0.000
51	D	51	GLN	0	-0.044	-0.042	38.136	-0.179	-0.179	0.000	0.000	0.000	0.000
52	D	52	PRO	0	-0.004	0.011	34.930	0.116	0.116	0.000	0.000	0.000	0.000
53	D	53	SER	0	-0.033	-0.008	37.228	-0.024	-0.024	0.000	0.000	0.000	0.000
54	D	54	PHE	0	0.044	0.007	30.129	-0.085	-0.085	0.000	0.000	0.000	0.000
55	D	55	SER	0	0.039	0.034	29.622	0.197	0.197	0.000	0.000	0.000	0.000
56	D	56	LYS	1	0.886	0.942	30.312	10.175	10.175	0.000	0.000	0.000	0.000
57	D	57	GLY	0	0.086	0.053	27.534	-0.196	-0.196	0.000	0.000	0.000	0.000
58	D	58	GLU	-1	-0.911	-0.941	22.779	-13.476	-13.476	0.000	0.000	0.000	0.000
59	D	59	GLU	-1	-0.868	-0.919	25.807	-11.281	-11.281	0.000	0.000	0.000	0.000
60	D	60	LYS	1	0.796	0.900	16.611	18.169	18.169	0.000	0.000	0.000	0.000
61	D	61	GLU	-1	-0.927	-0.957	20.426	-13.353	-13.353	0.000	0.000	0.000	0.000
62	D	62	ASP	-1	-0.801	-0.863	16.147	-17.779	-17.779	0.000	0.000	0.000	0.000
63	D	63	GLU	-1	-0.911	-0.964	11.888	-25.258	-25.258	0.000	0.000	0.000	0.000
64	D	64	PHE	0	-0.069	-0.020	12.807	0.173	0.173	0.000	0.000	0.000	0.000
65	D	65	PHE	0	-0.059	-0.041	18.070	1.081	1.081	0.000	0.000	0.000	0.000
66	D	66	GLY	0	0.073	0.036	21.027	-0.303	-0.303	0.000	0.000	0.000	0.000
67	D	67	ARG	1	0.868	0.933	23.530	11.720	11.720	0.000	0.000	0.000	0.000
68	D	68	GLN	0	0.001	-0.002	22.954	0.658	0.658	0.000	0.000	0.000	0.000
69	D	69	THR	0	-0.007	-0.019	24.661	-0.304	-0.304	0.000	0.000	0.000	0.000
70	D	70	VAL	0	-0.057	-0.031	20.985	-0.251	-0.251	0.000	0.000	0.000	0.000
71	D	71	TYR	0	-0.052	-0.028	22.738	0.601	0.601	0.000	0.000	0.000	0.000
72	D	72	HIS	1	0.820	0.866	17.917	15.166	15.166	0.000	0.000	0.000	0.000
73	D	73	HIS	0	0.007	0.023	20.299	0.682	0.682	0.000	0.000	0.000	0.000
74	D	74	GLU	-1	-0.923	-0.964	22.748	-12.029	-12.029	0.000	0.000	0.000	0.000
75	D	75	ALA	0	-0.003	0.000	25.612	-0.082	-0.082	0.000	0.000	0.000	0.000
76	D	76	GLN	0	-0.019	-0.013	27.549	0.045	0.045	0.000	0.000	0.000	0.000
77	D	77	VAL	0	-0.038	-0.017	31.239	0.029	0.029	0.000	0.000	0.000	0.000
78	D	78	ALA	0	-0.003	0.007	33.418	0.039	0.039	0.000	0.000	0.000	0.000
79	D	79	PHE	0	0.024	0.006	33.487	-0.019	-0.019	0.000	0.000	0.000	0.000
80	D	80	PRO	0	0.024	0.029	38.750	0.068	0.068	0.000	0.000	0.000	0.000
81	D	81	TYR	0	0.042	0.021	42.546	-0.159	-0.159	0.000	0.000	0.000	0.000
82	D	82	ALA	0	-0.067	-0.027	44.857	0.101	0.101	0.000	0.000	0.000	0.000
83	D	83	LYS	1	0.818	0.910	46.636	7.056	7.056	0.000	0.000	0.000	0.000
84	D	84	ALA	0	0.005	-0.001	48.565	-0.063	-0.063	0.000	0.000	0.000	0.000
85	D	85	VAL	0	0.001	-0.009	45.595	-0.018	-0.018	0.000	0.000	0.000	0.000
86	D	86	GLY	0	-0.003	0.008	48.931	0.024	0.024	0.000	0.000	0.000	0.000
87	D	87	GLU	-1	-0.958	-0.976	48.743	-6.272	-6.272	0.000	0.000	0.000	0.000
88	D	88	PRO	0	-0.033	-0.027	44.585	-0.110	-0.110	0.000	0.000	0.000	0.000
89	D	89	TYR	0	-0.050	-0.024	40.016	-0.015	-0.015	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.867	0.939	37.265	8.306	8.306	0.000	0.000	0.000	0.000
91	D	91	LEU	0	-0.001	-0.008	34.466	0.093	0.093	0.000	0.000	0.000	0.000
92	D	92	VAL	0	0.006	0.004	31.893	-0.210	-0.210	0.000	0.000	0.000	0.000
93	D	93	LEU	0	-0.023	-0.014	29.187	0.114	0.114	0.000	0.000	0.000	0.000
94	D	94	THR	0	-0.015	-0.013	27.161	-0.283	-0.283	0.000	0.000	0.000	0.000
95	D	95	TYR	0	0.008	-0.005	22.574	-0.036	-0.036	0.000	0.000	0.000	0.000
96	D	96	GLN	0	0.002	-0.025	19.509	0.564	0.564	0.000	0.000	0.000	0.000
97	D	97	GLY	0	0.039	0.021	19.036	0.519	0.519	0.000	0.000	0.000	0.000
98	D	98	CYS	0	-0.066	-0.004	11.056	0.740	0.740	0.000	0.000	0.000	0.000
99	D	99	ALA	0	0.077	0.031	10.574	0.673	0.673	0.000	0.000	0.000	0.000
100	D	100	GLU	-1	-0.835	-0.927	11.967	-19.496	-19.496	0.000	0.000	0.000	0.000
101	D	101	VAL	0	-0.086	-0.035	5.620	-0.547	-0.547	0.000	0.000	0.000	0.000
102	D	102	GLY	0	0.092	0.058	7.437	-3.922	-3.922	0.000	0.000	0.000	0.000
103	D	103	VAL	0	-0.071	-0.036	8.312	-0.241	-0.241	0.000	0.000	0.000	0.000
104	D	105	TYR	0	-0.017	-0.024	13.036	-0.752	-0.752	0.000	0.000	0.000	0.000
105	D	106	PRO	0	0.000	-0.001	16.261	0.626	0.626	0.000	0.000	0.000	0.000
106	D	107	PRO	0	-0.053	-0.042	19.356	-0.071	-0.071	0.000	0.000	0.000	0.000
107	D	108	VAL	0	-0.004	0.010	20.962	-0.136	-0.136	0.000	0.000	0.000	0.000
108	D	109	ASP	-1	-0.911	-0.943	23.787	-11.057	-11.057	0.000	0.000	0.000	0.000
109	D	110	THR	0	-0.018	-0.026	26.697	-0.398	-0.398	0.000	0.000	0.000	0.000
110	D	111	GLU	-1	-0.831	-0.897	28.957	-8.684	-8.684	0.000	0.000	0.000	0.000
111	D	112	PHE	0	-0.009	-0.015	29.959	-0.209	-0.209	0.000	0.000	0.000	0.000
112	D	113	ASP	-1	-0.864	-0.937	34.801	-8.327	-8.327	0.000	0.000	0.000	0.000
113	D	114	ILE	0	-0.040	-0.011	36.998	-0.026	-0.026	0.000	0.000	0.000	0.000
114	D	115	SER	0	-0.031	-0.034	40.478	0.232	0.232	0.000	0.000	0.000	0.000
115	D	116	GLY	0	0.025	0.024	43.830	0.136	0.136	0.000	0.000	0.000	0.000
116	D	117	ASN	0	0.002	-0.003	42.919	-0.287	-0.287	0.000	0.000	0.000	0.000
117	D	118	GLY	0	-0.017	-0.008	41.376	0.093	0.093	0.000	0.000	0.000	0.000
118	D	119	THR	0	-0.053	-0.030	35.019	-0.111	-0.111	0.000	0.000	0.000	0.000
119	D	120	TYR	0	-0.009	-0.014	35.245	0.048	0.048	0.000	0.000	0.000	0.000
120	D	121	HIS	0	-0.039	-0.019	30.242	-0.022	-0.022	0.000	0.000	0.000	0.000
121	D	122	PRO	0	0.012	-0.006	27.301	0.272	0.272	0.000	0.000	0.000	0.000
122	D	123	GLN	0	-0.040	-0.007	30.194	0.064	0.064	0.000	0.000	0.000	0.000
123	D	124	THR	-1	-0.935	-0.955	27.279	-10.741	-10.741	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:ALA)