FMO DATABASE

FMODB ID: 6Z28Z

Calculation Name: 1USM-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1USM

Chain ID: A

ChEMBL ID:

UniProt ID: P83819

Base Structure: X-ray

Registration Date: 2025-10-03

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	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-573434.362275
FMO2-HF: Nuclear repulsion	540327.049344
FMO2-HF: Total energy	-33107.312931
FMO2-MP2: Total energy	-33204.927878

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:MET)

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

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.
-34.699	-31.901	20.978	-9.697	-14.079	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.931

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	TRP	0	-0.028	-0.034	2.831	-7.173	-3.583	0.425	-2.016	-1.999	-0.014
4	A	4	GLU	-1	-0.843	-0.920	2.657	-62.516	-58.586	0.811	-2.166	-2.575	-0.022
13	A	13	VAL	0	-0.025	-0.019	3.948	1.084	1.208	0.000	-0.018	-0.105	0.000
14	A	14	LYS	1	0.827	0.917	2.200	49.034	50.540	2.533	-1.340	-2.700	0.000
15	A	15	THR	0	-0.053	-0.050	2.184	4.763	-1.697	16.359	-4.420	-5.479	0.007
16	A	16	PHE	0	0.023	0.002	3.596	-8.185	-8.077	0.850	0.263	-1.221	-0.009
5	A	5	GLU	-1	-0.787	-0.892	5.447	-18.454	-18.454	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.753	0.874	5.826	24.831	24.831	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.753	-0.868	9.929	-20.114	-20.114	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.022	-0.012	10.055	0.353	0.353	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.006	0.012	12.695	-0.183	-0.183	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.824	0.913	12.442	18.031	18.031	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.751	0.839	9.215	21.530	21.530	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.010	0.009	7.820	-0.941	-0.941	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.014	0.002	6.083	3.215	3.215	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.008	-0.001	7.880	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.015	0.021	11.629	0.112	0.112	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.031	-0.030	14.828	1.012	1.012	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.015	-0.001	15.075	-0.861	-0.861	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.819	0.908	16.857	13.904	13.904	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.771	-0.903	14.983	-18.115	-18.115	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.000	0.016	12.910	-0.650	-0.650	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.013	-0.005	13.875	-0.191	-0.191	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.814	-0.883	16.841	-14.486	-14.486	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.033	-0.019	9.516	0.333	0.333	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.030	0.009	14.182	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.051	-0.034	15.032	1.005	1.005	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.845	0.927	15.062	19.125	19.125	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.006	0.005	11.930	0.117	0.117	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.010	0.007	15.239	0.376	0.376	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.023	-0.002	18.194	0.457	0.457	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.081	-0.040	14.556	0.537	0.537	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.041	0.008	17.142	0.329	0.329	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.902	-0.943	18.789	-11.770	-11.770	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.853	0.943	19.067	15.039	15.039	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.866	-0.930	18.773	-13.906	-13.906	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.092	-0.033	21.530	0.365	0.365	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.012	-0.021	16.185	0.703	0.703	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.005	-0.019	17.435	-0.721	-0.721	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.045	0.004	12.396	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.810	0.871	11.414	18.591	18.591	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.022	-0.002	11.443	-1.521	-1.521	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.023	-0.006	10.102	1.351	1.351	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.014	0.002	10.943	-1.449	-1.449	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.820	-0.885	10.276	-19.687	-19.687	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.024	-0.005	13.734	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.022	0.025	12.681	-0.415	-0.415	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.795	0.869	6.248	22.390	22.390	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.020	0.026	8.527	1.984	1.984	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.033	-0.019	5.393	-3.719	-3.719	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.018	0.009	6.622	2.390	2.390	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.773	-0.840	7.148	-22.919	-22.919	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.053	0.023	9.415	2.245	2.245	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.032	-0.005	11.903	-0.948	-0.948	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.020	0.007	14.797	0.745	0.745	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.003	-0.011	18.495	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.005	-0.003	20.382	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.006	0.000	20.208	0.387	0.387	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.020	0.003	20.053	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.005	-0.007	16.363	-0.360	-0.360	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.065	-0.009	12.080	0.140	0.140	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.021	-0.034	15.212	0.393	0.393	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.760	-0.879	16.014	-18.407	-18.407	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.850	0.920	17.139	13.915	13.915	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.739	-0.828	13.160	-17.518	-17.518	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.854	0.904	12.354	16.795	16.795	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.891	-0.928	13.304	-16.455	-16.455	0.000	0.000	0.000	0.000
70	A	70	MET	0	0.017	0.019	13.762	-0.513	-0.513	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.000	0.022	9.151	-0.734	-0.734	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.902	0.938	10.309	18.326	18.326	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.003	-0.005	12.318	-0.453	-0.453	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.011	-0.019	9.330	0.738	0.738	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.776	-0.867	7.097	-42.710	-42.710	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.023	-0.003	9.911	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.056	-0.022	12.689	1.251	1.251	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.034	-0.020	7.675	0.286	0.286	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.074	-0.027	12.078	0.163	0.163	0.000	0.000	0.000	0.000
80	A	80	ARG	0	-0.007	0.010	6.773	13.611	13.611	0.000	0.000	0.000	0.000

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