FMO DATABASE

FMODB ID: RM7K8

Calculation Name: 6HTU-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6HTU

Chain ID: A

ChEMBL ID:

UniProt ID: O95793

Base Structure: X-ray

Registration Date: 2025-10-04

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	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-439852.774366
FMO2-HF: Nuclear repulsion	410686.063248
FMO2-HF: Total energy	-29166.711118
FMO2-MP2: Total energy	-29252.422403

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:180:HIS)

Summations of interaction energy for fragment #1(A:180:HIS)

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.
46.775	49.307	0.114	-1.365	-1.28	-0.009

Interaction energy analysis for fragmet #1(A:180:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.879 / q_NPA : 0.927

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	182	ASN	0	0.012	0.005	2.896	-14.281	-11.749	0.114	-1.365	-1.280	-0.009
4	A	183	LYS	1	0.892	0.932	5.524	31.627	31.627	0.000	0.000	0.000	0.000
5	A	184	SER	0	0.027	0.024	8.194	1.529	1.529	0.000	0.000	0.000	0.000
6	A	185	GLU	-1	-0.740	-0.868	11.508	-21.717	-21.717	0.000	0.000	0.000	0.000
7	A	186	ILE	0	-0.010	-0.012	14.252	0.767	0.767	0.000	0.000	0.000	0.000
8	A	187	SER	0	-0.005	-0.007	12.075	1.131	1.131	0.000	0.000	0.000	0.000
9	A	188	GLN	0	-0.037	-0.018	11.038	1.210	1.210	0.000	0.000	0.000	0.000
10	A	189	VAL	0	0.040	0.028	14.095	0.737	0.737	0.000	0.000	0.000	0.000
11	A	190	PHE	0	0.012	-0.001	16.989	0.746	0.746	0.000	0.000	0.000	0.000
12	A	191	GLU	-1	-0.870	-0.922	12.347	-24.007	-24.007	0.000	0.000	0.000	0.000
13	A	192	ILE	0	-0.038	-0.021	16.088	0.407	0.407	0.000	0.000	0.000	0.000
14	A	193	ALA	0	0.025	0.017	18.550	0.653	0.653	0.000	0.000	0.000	0.000
15	A	194	LEU	0	0.001	0.003	18.896	0.548	0.548	0.000	0.000	0.000	0.000
16	A	195	LYS	1	0.892	0.936	15.725	18.655	18.655	0.000	0.000	0.000	0.000
17	A	196	ARG	1	0.868	0.933	21.216	13.708	13.708	0.000	0.000	0.000	0.000
18	A	197	ASN	0	-0.042	-0.007	24.416	0.367	0.367	0.000	0.000	0.000	0.000
19	A	198	LEU	0	0.031	0.026	24.218	0.372	0.372	0.000	0.000	0.000	0.000
20	A	199	PRO	0	0.007	0.005	25.399	-0.416	-0.416	0.000	0.000	0.000	0.000
21	A	200	VAL	0	0.000	-0.006	22.028	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	201	ASN	0	-0.016	-0.005	25.321	0.191	0.191	0.000	0.000	0.000	0.000
23	A	202	PHE	0	-0.031	-0.027	19.881	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	203	GLU	-1	-0.828	-0.900	25.653	-10.646	-10.646	0.000	0.000	0.000	0.000
25	A	204	VAL	0	-0.104	-0.078	27.619	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	205	ALA	0	0.001	0.016	29.626	0.330	0.330	0.000	0.000	0.000	0.000
27	A	206	ARG	1	0.934	0.956	32.203	9.043	9.043	0.000	0.000	0.000	0.000
28	A	207	GLU	-1	-0.795	-0.886	32.280	-10.162	-10.162	0.000	0.000	0.000	0.000
29	A	208	SER	0	-0.034	-0.030	33.929	0.391	0.391	0.000	0.000	0.000	0.000
30	A	209	GLY	0	0.066	0.041	34.513	-0.258	-0.258	0.000	0.000	0.000	0.000
31	A	210	PRO	0	0.032	0.020	36.474	0.003	0.003	0.000	0.000	0.000	0.000
32	A	211	PRO	0	0.027	-0.005	34.256	-0.270	-0.270	0.000	0.000	0.000	0.000
33	A	212	HIS	0	0.048	0.025	32.272	-0.360	-0.360	0.000	0.000	0.000	0.000
34	A	213	MET	0	-0.025	-0.020	31.838	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	214	LYS	1	0.896	0.962	30.528	9.280	9.280	0.000	0.000	0.000	0.000
36	A	215	ASN	0	-0.075	-0.046	30.010	-0.621	-0.621	0.000	0.000	0.000	0.000
37	A	216	PHE	0	-0.036	-0.019	27.687	0.294	0.294	0.000	0.000	0.000	0.000
38	A	217	VAL	0	0.037	0.020	28.473	-0.319	-0.319	0.000	0.000	0.000	0.000
39	A	218	THR	0	-0.035	-0.010	25.297	0.021	0.021	0.000	0.000	0.000	0.000
40	A	219	LYS	1	0.874	0.922	26.939	9.644	9.644	0.000	0.000	0.000	0.000
41	A	220	VAL	0	-0.016	-0.021	23.338	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	221	SER	0	0.040	0.040	26.567	0.184	0.184	0.000	0.000	0.000	0.000
43	A	222	VAL	0	-0.024	-0.038	22.726	-0.398	-0.398	0.000	0.000	0.000	0.000
44	A	223	GLY	0	0.011	0.008	25.968	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	224	GLU	-1	-0.908	-0.953	29.003	-10.226	-10.226	0.000	0.000	0.000	0.000
46	A	225	PHE	0	0.000	0.009	26.302	0.086	0.086	0.000	0.000	0.000	0.000
47	A	226	VAL	0	-0.006	-0.016	27.840	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	227	GLY	0	0.014	0.018	25.346	-0.174	-0.174	0.000	0.000	0.000	0.000
49	A	228	GLU	-1	-0.834	-0.924	26.420	-10.028	-10.028	0.000	0.000	0.000	0.000
50	A	229	GLY	0	0.013	0.010	24.789	-0.264	-0.264	0.000	0.000	0.000	0.000
51	A	230	GLU	-1	-0.841	-0.914	25.878	-10.171	-10.171	0.000	0.000	0.000	0.000
52	A	231	GLY	0	0.039	-0.009	25.126	-0.686	-0.686	0.000	0.000	0.000	0.000
53	A	232	LYS	1	0.873	0.937	25.488	10.716	10.716	0.000	0.000	0.000	0.000
54	A	233	SER	0	0.005	-0.006	22.668	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	234	LYS	1	0.976	0.993	24.609	10.481	10.481	0.000	0.000	0.000	0.000
56	A	235	LYS	1	0.953	0.979	16.796	16.674	16.674	0.000	0.000	0.000	0.000
57	A	236	ILE	0	-0.044	-0.004	20.138	-0.574	-0.574	0.000	0.000	0.000	0.000
58	A	237	SER	0	0.030	0.022	21.575	-0.296	-0.296	0.000	0.000	0.000	0.000
59	A	238	LYS	1	0.973	0.999	20.501	14.438	14.438	0.000	0.000	0.000	0.000
60	A	239	LYS	1	0.857	0.909	13.870	20.579	20.579	0.000	0.000	0.000	0.000
61	A	240	ASN	0	-0.028	-0.023	18.863	-0.812	-0.812	0.000	0.000	0.000	0.000
62	A	241	ALA	0	0.016	0.020	21.470	0.140	0.140	0.000	0.000	0.000	0.000
63	A	242	ALA	0	-0.009	-0.007	18.072	0.164	0.164	0.000	0.000	0.000	0.000
64	A	243	ILE	0	-0.025	-0.019	16.904	-0.195	-0.195	0.000	0.000	0.000	0.000
65	A	244	ALA	0	0.011	0.010	19.416	0.133	0.133	0.000	0.000	0.000	0.000
66	A	245	VAL	0	0.059	0.030	21.625	0.187	0.187	0.000	0.000	0.000	0.000
67	A	246	LEU	0	-0.030	-0.020	15.558	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	247	GLU	-1	-0.874	-0.905	19.789	-15.147	-15.147	0.000	0.000	0.000	0.000
69	A	248	GLU	-1	-0.945	-0.969	22.289	-10.749	-10.749	0.000	0.000	0.000	0.000
70	A	249	LEU	0	-0.016	-0.023	20.556	0.171	0.171	0.000	0.000	0.000	0.000
71	A	250	LYS	1	0.735	0.846	18.218	15.577	15.577	0.000	0.000	0.000	0.000
72	A	251	LYS	1	0.948	0.976	22.016	11.313	11.313	0.000	0.000	0.000	0.000
73	A	252	LEU	0	-0.023	0.017	24.141	0.444	0.444	0.000	0.000	0.000	0.000
74	A	253	PRO	0	0.024	0.011	24.393	-0.432	-0.432	0.000	0.000	0.000	0.000
75	A	254	PRO	0	-0.036	-0.018	22.123	-0.374	-0.374	0.000	0.000	0.000	0.000
76	A	255	LEU	-1	-0.899	-0.930	22.876	-11.911	-11.911	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:180:HIS)