FMO DATABASE

FMODB ID: G7GQ1

Calculation Name: 1IXM-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IXM

Chain ID: A

ChEMBL ID:

UniProt ID: P06535

Base Structure: X-ray

Registration Date: 2025-10-11

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	168
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1738556.15984
FMO2-HF: Nuclear repulsion	1669158.959783
FMO2-HF: Total energy	-69397.200057
FMO2-MP2: Total energy	-69598.836684

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:13:SER)

Summations of interaction energy for fragment #1(A:13:SER)

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.
-69.723	-66.221	2.306	-2.215	-3.594	-0.005

Interaction energy analysis for fragmet #1(A:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.901

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	15	THR	0	0.012	-0.005	3.825	3.840	5.381	-0.018	-0.719	-0.804	-0.001
4	A	16	ALA	0	-0.027	-0.011	3.557	1.744	2.042	0.008	-0.091	-0.216	0.000
5	A	17	LEU	0	0.010	0.006	2.247	-3.002	-1.501	2.314	-1.343	-2.472	-0.004
6	A	18	THR	0	-0.003	-0.007	4.047	3.991	4.153	0.002	-0.062	-0.102	0.000
7	A	19	ASN	0	-0.003	-0.012	7.241	2.934	2.934	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.894	-0.937	7.248	-21.558	-21.558	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.006	0.001	6.714	1.886	1.886	0.000	0.000	0.000	0.000
10	A	22	ILE	0	-0.022	-0.012	10.017	2.255	2.255	0.000	0.000	0.000	0.000
11	A	23	HIS	0	-0.038	-0.004	12.027	2.009	2.009	0.000	0.000	0.000	0.000
12	A	24	LEU	0	0.035	0.014	10.803	1.253	1.253	0.000	0.000	0.000	0.000
13	A	25	LEU	0	0.024	0.003	12.910	1.212	1.212	0.000	0.000	0.000	0.000
14	A	26	GLY	0	-0.086	-0.049	15.827	1.043	1.043	0.000	0.000	0.000	0.000
15	A	27	HIS	0	0.010	0.008	16.242	1.413	1.413	0.000	0.000	0.000	0.000
16	A	28	SER	0	0.049	0.040	18.418	0.702	0.702	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.921	0.965	17.826	15.961	15.961	0.000	0.000	0.000	0.000
18	A	30	HIS	0	-0.029	0.001	21.809	0.815	0.815	0.000	0.000	0.000	0.000
19	A	31	ASP	-1	-0.769	-0.878	22.893	-12.225	-12.225	0.000	0.000	0.000	0.000
20	A	32	TRP	0	-0.012	-0.010	24.366	0.561	0.561	0.000	0.000	0.000	0.000
21	A	33	MET	0	-0.042	-0.030	25.872	0.533	0.533	0.000	0.000	0.000	0.000
22	A	34	ASN	0	-0.009	-0.018	27.287	0.682	0.682	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.933	0.964	26.194	11.704	11.704	0.000	0.000	0.000	0.000
24	A	36	LEU	0	0.005	0.005	29.117	0.422	0.422	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.037	-0.016	31.938	0.588	0.588	0.000	0.000	0.000	0.000
26	A	38	LEU	0	0.053	0.026	32.787	0.350	0.350	0.000	0.000	0.000	0.000
27	A	39	ILE	0	0.053	0.033	33.423	0.338	0.338	0.000	0.000	0.000	0.000
28	A	40	LYS	1	0.891	0.944	35.245	8.982	8.982	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.001	-0.003	37.971	0.239	0.239	0.000	0.000	0.000	0.000
30	A	42	ASN	0	-0.011	-0.021	39.310	0.380	0.380	0.000	0.000	0.000	0.000
31	A	43	LEU	0	-0.010	-0.004	39.119	0.188	0.188	0.000	0.000	0.000	0.000
32	A	44	SER	0	-0.073	-0.023	42.159	0.250	0.250	0.000	0.000	0.000	0.000
33	A	45	LEU	0	-0.030	-0.013	44.037	0.173	0.173	0.000	0.000	0.000	0.000
34	A	46	GLN	0	-0.033	-0.021	45.872	0.166	0.166	0.000	0.000	0.000	0.000
35	A	47	LYS	1	0.842	0.923	44.624	6.861	6.861	0.000	0.000	0.000	0.000
36	A	48	TYR	0	0.032	-0.014	43.839	-0.204	-0.204	0.000	0.000	0.000	0.000
37	A	49	ASP	-1	-0.814	-0.885	43.432	-6.921	-6.921	0.000	0.000	0.000	0.000
38	A	50	ARG	1	0.904	0.929	40.494	7.368	7.368	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.013	-0.007	38.625	-0.226	-0.226	0.000	0.000	0.000	0.000
40	A	52	PHE	0	-0.034	-0.023	38.560	-0.202	-0.202	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.805	-0.876	38.897	-7.437	-7.437	0.000	0.000	0.000	0.000
42	A	54	MET	0	-0.013	0.005	35.702	-0.219	-0.219	0.000	0.000	0.000	0.000
43	A	55	ILE	0	-0.039	-0.017	34.441	-0.301	-0.301	0.000	0.000	0.000	0.000
44	A	56	GLU	-1	-0.968	-0.984	34.167	-8.247	-8.247	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.906	-0.951	33.128	-9.196	-9.196	0.000	0.000	0.000	0.000
46	A	58	MET	0	-0.022	-0.018	30.285	-0.382	-0.382	0.000	0.000	0.000	0.000
47	A	59	VAL	0	-0.045	-0.017	29.621	-0.408	-0.408	0.000	0.000	0.000	0.000
48	A	60	ILE	0	-0.041	-0.015	30.780	-0.225	-0.225	0.000	0.000	0.000	0.000
49	A	61	ASP	-1	-0.836	-0.907	27.459	-11.550	-11.550	0.000	0.000	0.000	0.000
50	A	62	ALA	0	0.051	0.021	25.745	-0.409	-0.409	0.000	0.000	0.000	0.000
51	A	63	LYS	1	0.902	0.954	25.942	9.121	9.121	0.000	0.000	0.000	0.000
52	A	64	HIS	0	0.019	-0.003	27.242	-0.499	-0.499	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-0.907	-0.938	21.448	-14.293	-14.293	0.000	0.000	0.000	0.000
54	A	66	SER	0	-0.044	-0.014	22.298	-0.818	-0.818	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.859	0.920	23.262	9.758	9.758	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.014	0.017	21.552	-0.250	-0.250	0.000	0.000	0.000	0.000
57	A	69	SER	0	-0.064	-0.045	18.891	-0.743	-0.743	0.000	0.000	0.000	0.000
58	A	70	ASN	0	-0.116	-0.066	19.399	-1.052	-1.052	0.000	0.000	0.000	0.000
59	A	71	LEU	0	0.018	0.024	22.059	0.333	0.333	0.000	0.000	0.000	0.000
60	A	72	LYS	1	0.784	0.871	19.776	14.590	14.590	0.000	0.000	0.000	0.000
61	A	73	THR	0	-0.022	-0.008	20.192	0.071	0.071	0.000	0.000	0.000	0.000
62	A	74	PRO	0	0.005	0.000	14.588	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	75	HIS	0	-0.076	-0.055	14.000	-1.754	-1.754	0.000	0.000	0.000	0.000
64	A	76	LEU	0	0.025	0.013	16.611	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	77	ALA	0	0.044	0.029	17.587	0.323	0.323	0.000	0.000	0.000	0.000
66	A	78	PHE	0	-0.020	-0.009	11.350	-0.307	-0.307	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.911	-0.961	15.974	-16.271	-16.271	0.000	0.000	0.000	0.000
68	A	80	PHE	0	0.007	-0.009	18.184	0.520	0.520	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.029	-0.003	17.010	0.282	0.282	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.055	-0.046	14.184	0.190	0.190	0.000	0.000	0.000	0.000
71	A	83	PHE	0	-0.020	0.011	17.645	0.035	0.035	0.000	0.000	0.000	0.000
72	A	84	ASN	0	0.043	0.009	20.853	0.424	0.424	0.000	0.000	0.000	0.000
73	A	85	TRP	0	-0.060	-0.041	15.879	-0.473	-0.473	0.000	0.000	0.000	0.000
74	A	86	LYS	1	0.936	0.965	16.020	15.345	15.345	0.000	0.000	0.000	0.000
75	A	87	THR	0	-0.070	-0.040	19.746	0.330	0.330	0.000	0.000	0.000	0.000
76	A	88	HIS	1	0.844	0.929	21.192	12.427	12.427	0.000	0.000	0.000	0.000
77	A	89	TYR	0	0.023	0.016	25.281	0.133	0.133	0.000	0.000	0.000	0.000
78	A	90	MET	0	0.041	0.047	27.359	0.467	0.467	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.031	-0.031	27.296	-0.420	-0.420	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.071	-0.019	23.528	0.129	0.129	0.000	0.000	0.000	0.000
81	A	93	GLU	-1	-0.853	-0.914	26.952	-9.760	-9.760	0.000	0.000	0.000	0.000
82	A	94	TYR	0	0.009	-0.014	22.715	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.843	-0.914	28.081	-9.296	-9.296	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.034	-0.018	26.505	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	97	LEU	0	0.027	0.017	29.901	0.149	0.149	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.071	0.026	32.986	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	99	GLU	-1	-0.993	-0.993	31.876	-9.658	-9.658	0.000	0.000	0.000	0.000
88	A	100	ILE	0	-0.012	0.015	25.088	-0.172	-0.172	0.000	0.000	0.000	0.000
89	A	101	LYS	1	0.858	0.918	27.754	9.848	9.848	0.000	0.000	0.000	0.000
90	A	102	ASP	-1	-0.784	-0.840	24.591	-13.769	-13.769	0.000	0.000	0.000	0.000
91	A	103	LEU	0	0.070	0.032	24.847	0.422	0.422	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.007	-0.038	21.674	-0.500	-0.500	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.056	-0.030	22.108	-0.386	-0.386	0.000	0.000	0.000	0.000
94	A	106	TYR	0	-0.012	-0.019	24.645	-0.092	-0.092	0.000	0.000	0.000	0.000
95	A	107	ASP	-1	-0.712	-0.837	18.404	-16.594	-16.594	0.000	0.000	0.000	0.000
96	A	108	GLN	0	0.010	0.002	16.182	0.865	0.865	0.000	0.000	0.000	0.000
97	A	109	LYS	1	0.808	0.912	20.623	12.027	12.027	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.080	0.045	23.746	0.203	0.203	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.066	0.039	19.374	0.208	0.208	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.815	0.900	20.498	14.460	14.460	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.009	0.009	22.979	0.198	0.198	0.000	0.000	0.000	0.000
102	A	114	MET	0	0.048	0.036	23.668	0.378	0.378	0.000	0.000	0.000	0.000
103	A	115	ARG	1	0.949	0.973	17.734	15.067	15.067	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.913	0.960	23.279	10.112	10.112	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.058	0.024	26.598	0.226	0.226	0.000	0.000	0.000	0.000
106	A	118	PHE	0	0.034	0.011	22.668	0.089	0.089	0.000	0.000	0.000	0.000
107	A	119	HIS	0	-0.075	-0.035	25.284	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.027	0.001	26.889	0.136	0.136	0.000	0.000	0.000	0.000
109	A	121	PHE	0	0.099	0.038	29.471	0.146	0.146	0.000	0.000	0.000	0.000
110	A	122	ASP	-1	-0.895	-0.967	25.841	-11.040	-11.040	0.000	0.000	0.000	0.000
111	A	123	GLN	0	-0.101	-0.044	29.030	-0.163	-0.163	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.040	0.036	31.424	0.238	0.238	0.000	0.000	0.000	0.000
113	A	125	VAL	0	-0.011	-0.001	31.679	0.297	0.297	0.000	0.000	0.000	0.000
114	A	126	SER	0	-0.078	-0.054	34.448	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	127	ARG	1	0.890	0.929	29.671	9.179	9.179	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.932	-0.938	33.658	-8.264	-8.264	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.003	-0.004	35.635	0.319	0.319	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.993	-0.994	33.998	-8.721	-8.721	0.000	0.000	0.000	0.000
119	A	131	ASN	0	-0.046	-0.038	32.563	0.353	0.353	0.000	0.000	0.000	0.000
120	A	132	HIS	0	-0.009	0.011	30.770	-0.433	-0.433	0.000	0.000	0.000	0.000
121	A	133	LEU	0	0.005	0.001	28.621	0.200	0.200	0.000	0.000	0.000	0.000
122	A	134	THR	0	0.037	0.025	29.979	-0.424	-0.424	0.000	0.000	0.000	0.000
123	A	135	VAL	0	-0.028	-0.029	27.828	0.054	0.054	0.000	0.000	0.000	0.000
124	A	136	SER	0	0.030	0.020	29.629	-0.319	-0.319	0.000	0.000	0.000	0.000
125	A	137	LEU	0	-0.031	-0.014	26.378	0.045	0.045	0.000	0.000	0.000	0.000
126	A	138	GLN	0	-0.006	0.006	30.611	0.035	0.035	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.061	-0.067	29.217	0.073	0.073	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-0.903	-0.961	32.434	-8.400	-8.400	0.000	0.000	0.000	0.000
129	A	141	HIS	0	0.008	0.010	36.073	0.245	0.245	0.000	0.000	0.000	0.000
130	A	142	PRO	0	-0.048	-0.031	38.303	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.925	-0.944	40.877	-7.639	-7.639	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.794	0.889	36.905	8.265	8.265	0.000	0.000	0.000	0.000
133	A	145	GLN	0	0.033	0.022	33.252	-0.250	-0.250	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.023	-0.011	28.091	-0.328	-0.328	0.000	0.000	0.000	0.000
135	A	147	ILE	0	0.010	0.020	32.733	0.144	0.144	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.045	-0.026	28.105	-0.314	-0.314	0.000	0.000	0.000	0.000
137	A	149	TYR	0	0.042	0.010	32.278	0.247	0.247	0.000	0.000	0.000	0.000
138	A	150	LEU	0	-0.053	-0.035	30.149	-0.411	-0.411	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.806	-0.909	33.658	-8.177	-8.177	0.000	0.000	0.000	0.000
140	A	152	PHE	0	-0.032	-0.019	33.190	-0.272	-0.272	0.000	0.000	0.000	0.000
141	A	153	HIS	0	-0.014	-0.016	35.494	0.280	0.280	0.000	0.000	0.000	0.000
142	A	154	GLY	0	0.031	0.015	35.917	-0.265	-0.265	0.000	0.000	0.000	0.000
143	A	155	ALA	0	-0.034	-0.004	37.351	0.290	0.290	0.000	0.000	0.000	0.000
144	A	156	PHE	0	0.019	0.011	35.740	-0.248	-0.248	0.000	0.000	0.000	0.000
145	A	157	ALA	0	-0.058	-0.022	36.633	0.204	0.204	0.000	0.000	0.000	0.000
146	A	158	ASP	-1	-0.899	-0.970	37.025	-7.615	-7.615	0.000	0.000	0.000	0.000
147	A	159	PRO	0	-0.005	-0.015	37.647	-0.166	-0.166	0.000	0.000	0.000	0.000
148	A	160	SER	0	-0.056	-0.025	39.810	0.077	0.077	0.000	0.000	0.000	0.000
149	A	161	ALA	0	-0.082	-0.027	34.463	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	162	PHE	-1	-0.926	-0.959	33.226	-8.357	-8.357	0.000	0.000	0.000	0.000
151	A	174	ASP	-1	-0.900	-0.954	35.037	-8.094	-8.094	0.000	0.000	0.000	0.000
152	A	175	ILE	0	-0.023	0.000	36.501	-0.180	-0.180	0.000	0.000	0.000	0.000
153	A	176	MET	0	-0.052	-0.024	38.126	0.190	0.190	0.000	0.000	0.000	0.000
154	A	177	ARG	0	-0.007	-0.002	37.718	0.178	0.178	0.000	0.000	0.000	0.000
155	A	178	PHE	0	-0.005	-0.027	36.631	-0.268	-0.268	0.000	0.000	0.000	0.000
156	A	179	GLU	-1	-1.000	-0.984	40.601	-6.679	-6.679	0.000	0.000	0.000	0.000
157	A	180	ILE	0	0.017	0.023	38.470	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	181	THR	0	-0.035	-0.029	41.608	0.256	0.256	0.000	0.000	0.000	0.000
159	A	182	SER	0	-0.055	-0.046	42.299	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	183	HIS	0	-0.081	-0.057	41.023	0.098	0.098	0.000	0.000	0.000	0.000
161	A	184	GLU	-1	-0.899	-0.943	39.757	-7.405	-7.405	0.000	0.000	0.000	0.000
162	A	185	CYS	-1	-0.881	-0.935	36.966	-8.178	-8.178	0.000	0.000	0.000	0.000
163	A	186	LEU	0	0.011	0.039	37.430	-0.206	-0.206	0.000	0.000	0.000	0.000
164	A	187	ILE	0	0.007	-0.004	33.897	0.044	0.044	0.000	0.000	0.000	0.000
165	A	188	GLU	-1	-0.853	-0.915	35.494	-8.043	-8.043	0.000	0.000	0.000	0.000
166	A	189	ILE	0	-0.047	-0.040	31.940	0.024	0.024	0.000	0.000	0.000	0.000
167	A	190	GLY	0	0.029	0.022	34.353	-0.136	-0.136	0.000	0.000	0.000	0.000
168	A	191	LEU	-1	-0.940	-0.980	29.422	-9.386	-9.386	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)